Crystallography Open Database

Information card for entry 4075548

Preview

Coordinates	4075548.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2-Me)C6H4CH2Co(dmgH)2Py
Chemical name	trans-bis(dimethylglyoximato)-ortho-methyl-benzyl-(pyridine)-cobalt(III)
Formula	C21 H28 Co N5 O4
Calculated formula	C21 H28 Co N5 O4
SMILES	[Co]12([N](O)=C(C(=N1=O)C)C)([N](O)=C(C(=N2=O)C)C)([n]1ccccc1)Cc1ccccc1C
Title of publication	Hindered Rotation Leading to Nonequivalence in Cobaloximes
Authors of publication	Mandal, Debaprasad; Gupta, B. D.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	14
Pages of publication	3305
a	8.147 ± 0.005 Å
b	10.658 ± 0.005 Å
c	13.759 ± 0.005 Å
α	77.278 ± 0.005°
β	76.152 ± 0.005°
γ	70.892 ± 0.005°
Cell volume	1082.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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
178644 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/55.	4075548.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075548.cif
49303	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075548, 4075549 via cif-deposit CGI script.	4075548.cif