Crystallography Open Database

Information card for entry 4069177

Preview

Coordinates	4069177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H36 Co N5 O4 S4
Calculated formula	C37 H36 Co N5 O4 S4
SMILES	[Co]12(N(=O)=C(C(Sc3ccccc3)=[N]1O)Sc1ccccc1)([N](O)=C(C(Sc1ccccc1)=N2=O)Sc1ccccc1)([n]1ccccc1)CCCC
Title of publication	Cobaloximes with Bis(thiophenyl)glyoxime: Synthesis and Structure−Property Relationship Study
Authors of publication	Dutta, Gargi; Kumar, Kamlesh; Gupta, B. D.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	12
Pages of publication	3485
a	25.458 ± 0.005 Å
b	10.961 ± 0.005 Å
c	14.499 ± 0.005 Å
α	90 ± 0.005°
β	118.331 ± 0.005°
γ	90 ± 0.005°
Cell volume	3561 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.1967
Weighted residual factors for all reflections included in the refinement	0.2295
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71069 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.	4069177.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069177.cif
40164	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069177 via cif-deposit CGI script.	4069177.cif