Crystallography Open Database

Information card for entry 4069176

Preview

Coordinates	4069176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H32 Co N5 O4 S4
Calculated formula	C35 H32 Co N5 O4 S4
SMILES	[Co]12(N(=O)=C(C(Sc3ccccc3)=[N]2O)Sc2ccccc2)(N(=O)=C(C(Sc2ccccc2)=[N]1O)Sc1ccccc1)([n]1ccccc1)CC
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	23.069 ± 0.005 Å
b	8.306 ± 0.005 Å
c	18.064 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	3461 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.1835
Goodness-of-fit parameter for all reflections included in the refinement	1.195
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
178580 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/91.	4069176.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069176.cif
40163	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069176 via cif-deposit CGI script.	4069176.cif