Crystallography Open Database

Information card for entry 4307892

Preview

Coordinates	4307892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 N6 O4 S2 Ti2
Calculated formula	C22 H38 N6 O4 S2 Ti2
SMILES	c1(ccc(cc1)C)S1(=[N]2[Ti]([N]3=S(c4ccc(cc4)C)(=O)O[Ti]32(N(C)C)N(C)C)(N(C)C)(N(C)C)O1)=O
Title of publication	Reaction of p-Toluenesulfonylamide and M(NMe2)4 (M = Ti, V): Generation of Electron-Deficient Imido Complexes of Early Transition Metals
Authors of publication	Christian Lorber; Robert Choukroun; Laure Vendier
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	3192 - 3202
a	8.0903 ± 0.001 Å
b	21.086 ± 0.002 Å
c	9.5039 ± 0.0012 Å
α	90°
β	114.395 ± 0.013°
γ	90°
Cell volume	1476.5 ± 0.3 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1627
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	0.859
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179116 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/78.	4307892.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307892.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307892.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307892.cif