نتایج جستجو برای: disordered atoms

تعداد نتایج: 87941  

2013
Jun Luo Xin-Rong Zhang Li-Juan Qiu Feng Yang Bao-Shu Liu

In the title complex, [Ni(C2N3)2(C9H24N4)], the Ni(II) atom is coordinated in a distorted octa-hedral geometry by one tris-(3-amino-prop-yl)amine (tris-apa) ligand and two dicyanamide (dca) ligands [one of them disordered in a 0.681 (19):0319 (19) ratio]. Inter-molecular N-H⋯N hydrogen bonds involving the N atoms of the dca anions and the tris-apa amine H atoms result in the formation of a thre...

2012
Ilia A. Guzei Lara C. Spencer Apollinaire Munyaneza James Darkwa

The title compound, [Fe(C(5)H(5))(C(17)H(16)N(3)O(2))], crystallizes with an essentially eclipsed conformation of the cyclo-penta-dienyl (Cp) rings. The unsubstituted ring is disordered over two positions with the major component being present 90 (1)% of the time. The substituted Cp ring, the pyrazole ring and three atoms of the eth-oxy-carbonyl group form a conjugated π-system. These 13 atoms ...

2014
S. Sreenivasa M. S. Nanjundaswamy K. E. Manojkumar S. Madankumar N. K. Lokanath P. A. Suchetan

The title compound, C8H6FNO2, is almost planar (r.m.s. deviation for the non-H atoms = 0.019 Å) and the conformation across the C=C bond is trans. The C and H atoms of the side chain are disordered over two sets of sites in a 0.56 (3):0.44 (3) ratio. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, thus forming C(5) chains propagating in [001].

2013
He-Ping Zhu Peng-Tian Yu Zhe Wang Sheng-Li Yang Zhi-Guo Liu

In the title compound, C17H14F2O3, the dihedral angle between the benzene rings is 20.56 (8)° and the H atoms at the central propenone group are trans configured. One of the F atoms is disordered over two positions (occupancy ratio 0.57:0.43) and was refined using a split model. In the crystal, the molecules are linked into centrosymmetrical dimers and are further connected into a three-dimensi...

2012
S. Antony Inglebert Jayabal Kamalraja K. Sethusankar Gnanasambandam Vasuki

In the title compound, C(17)H(14)ClN(5), two C atoms and their attached H atoms of the pyrrolidine ring are disordered over two sets of sites with an occupancy ratio of 0.638 (10):0.362 (10). The benzene and pyridine rings are inclined to one another by 60.57 (8)°. In the crystal, the amino group forms an N-H⋯N hydrogen bond with one of the cyano groups, linking the mol-ecules into chains along...

2008
A. Marx S. Saravanan S. Muthusubramanian V. Manivannan Nigam P. Rath

In the title compound, C(22)H(21)N(3)O(6)Se, the heterocyclic ring makes dihedral angles of 50.03 (11) and 67.75 (11)°, respectively, with the benzene and phenyl rings. The terminal C atoms of the ester groups are disordered over two positions: the site occupancies for the C atoms are 0.62 (3)/0.38 (3) and 0.48 (3)/0.52 (3). In the crystal structure, weak intra- and inter-molecular C-H⋯O inter-...

2008
Dongwei Lei Huibin Yang Bin Li Zhuo Kang

In the title compound, C(10)H(10)N(2)O(3), an inter-mediate in the synthesis of anthranilamide insecticides, all the non-H atoms except the nitro-group O atom lie on a crystallographic mirror plane. The H atoms of the methyl group are disordered over two sets of sites with equal occupancies. In the crystal structure, C-H⋯N links lead to chains of mol-ecules propagating in [100].

2009
M. Nawaz Tahir Abdul Rauf Raza Aisha Saddiqa Muhammad Danish Iram Saleem

In the title compound, C(8)H(6)N(2)O(6), the O atoms of the nitro groups, the methyl H atoms and the carboxyl C=O and C-OH groups are disordered over two sets of sites with an occupancy ratio of 0.595 (16):0.405 (16). In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds arise for both carboxyl disorder components and C-H⋯O bonds and weak C-H⋯π inter-actions consolidate the p...

2011
ZhenHong Wei XiuLi You

The asymmetric unit of the title compound C(20)H(30)N(4)S(2) (+). 2ClO(4) (-) comprises one macrocyclic cation and two perchlorate anions. In the cation, one of the protonated H atoms bound to the amide N atom is involved in an intra-molecular N-H⋯N hydrogen bond. The O atoms in the two perchlorate anions are disordered over two sets of sites with occupancy ratios of 0.65 (3):0.35 (3) and 0.640...

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