Crystallography Open Database

Information card for entry 4334496

Preview

Coordinates	4334496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 Co2 N8 O4
Calculated formula	C44 H42 Co2 N8 O4
SMILES	[Co]1234(Oc5cc6O[Co]789(Oc6cc5O1)[n]1ccccc1C[N]9(Cc1[n]7cccc1)CCc1[n]8cccc1)[n]1ccccc1C[N]4(CCc1[n]3cccc1)Cc1[n]2cccc1
Title of publication	Unidirectional Charge Transfer in Di-cobalt Valence Tautomeric Compound Finely Tuned by Ancillary Ligand
Authors of publication	Bao Li; Li-Qin Chen; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4136 - 4138
a	19.86 ± 0.03 Å
b	15.81 ± 0.03 Å
c	16.81 ± 0.03 Å
α	90°
β	101.02 ± 0.02°
γ	90°
Cell volume	5181 ± 16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2628
Residual factor for significantly intense reflections	0.109
Weighted residual factors for significantly intense reflections	0.2782
Weighted residual factors for all reflections included in the refinement	0.3414
Goodness-of-fit parameter for all reflections included in the refinement	0.85
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
179447 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/44.	4334496.cif
100323	2014-02-04	cif/ Adding structures of 4334496 via cif-deposit CGI script.	4334496.cif