Crystallography Open Database

Information card for entry 1512956

Preview

Coordinates	1512956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O3 S Ti
Calculated formula	C17 H13 N O3 S Ti
SMILES	[Ti]123456789%10(OC(=O)c%11[n]2c(ccc%11)C(=S)O1)([cH]1[cH]6[cH]5[cH]4[cH]31)[cH]1[cH]%10[cH]9[cH]8[cH]71
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	10.4723 ± 0.0008 Å
b	12.2097 ± 0.0006 Å
c	24.1589 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3089 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1635
Weighted residual factors for all reflections included in the refinement	0.1807
Goodness-of-fit parameter for all reflections included in the refinement	0.854
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512956.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512956.cif
91288	2013-12-11	cif/ Adding structures of 1512956 via cif-deposit CGI script.	1512956.cif