Crystallography Open Database

Information card for entry 1512957

Preview

Coordinates	1512957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O3.5 S0.5 Ti
Calculated formula	C17 H13 N O3.6 S0.4 Ti
Title of publication	Studies of titanocene and zirconocene pyridine-2,6-bis-thiocarboxylates exhibiting partial desulfurization
Authors of publication	Suryabhan Singh; Subrato Bhattacharya
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	395
Pages of publication	230 - 236
a	11.964 ± 0.011 Å
b	8.167 ± 0.004 Å
c	7.678 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	750.2 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.1392
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.2326
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1512957.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512957.cif
91289	2013-12-11	cif/ Adding structures of 1512957 via cif-deposit CGI script.	1512957.cif