Crystallography Open Database

Information card for entry 4314099

Preview

Coordinates	4314099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 P S Ti
Calculated formula	C15 H22 P S Ti
SMILES	[Ti]123456789(SCCC[P]1(C)C)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]9[cH]8[cH]7[cH]61
Title of publication	Syntheses and Characterization of Titanium(IV) and Titanium(III) Complexes with (2-Dimethylphosphino)ethane-1-thiolate and (3-Dimethylphosphino)propane-1-thiolate as Ligands
Authors of publication	Kazutaka Matsuzaki; Hiroyuki Kawaguchi; Peter Voth; Kyoko Noda; Sumitaka Itoh; Hideo D. Takagi; Kazuo Kashiwabara; Kazuyuki Tatsumi
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5320 - 5329
a	15.692 ± 0.006 Å
b	13.804 ± 0.004 Å
c	16.223 ± 0.005 Å
α	90°
β	117.92 ± 0.02°
γ	90°
Cell volume	3105.1 ± 1.9 Å³
Cell temperature	296.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.0498
Goodness-of-fit parameter for all reflections included in the refinement	2.093
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4314099.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314099.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314099.cif
7171	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4314099 via cif-deposit CGI script.	4314099.cif