Crystallography Open Database

Information card for entry 4323947

Preview

Coordinates	4323947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 Cl2 N O2 P2 Ti
Calculated formula	C36 H31 Cl2 N O2 P2 Ti
SMILES	[Ti](=N)(Cl)(Cl)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis, Structure, and Characterization of the Hydrogen-Substituted Imido Complex TiCl2(NH)(OPPh3)2
Authors of publication	Peggy J. McKarns; Glenn P. A. Yap; Arnold L. Rheingold; Charles H. Winter
Journal of publication	Inorganic Chemistry
Year of publication	1996
Journal volume	35
Pages of publication	5968 - 5969
a	17.341 ± 0.006 Å
b	18.39 ± 0.006 Å
c	11.308 ± 0.005 Å
α	90°
β	98.37 ± 0.03°
γ	90°
Cell volume	3568 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1543
Residual factor for significantly intense reflections	0.085
Weighted residual factors for all reflections	0.1134
Weighted residual factors for significantly intense reflections	0.0936
Goodness-of-fit parameter for all reflections	1.7
Goodness-of-fit parameter for significantly intense reflections	1.7
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
179342 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/39.	4323947.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323947.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323947.cif
24199	2011-08-14	../uploads/cif-deposit/cod/cif Adding structures of 4323947 via cif-deposit CGI script.	4323947.cif