Crystallography Open Database

Information card for entry 2235321

Preview

Structure parameters

Chemical name	Bis{<i>N</i>^2^,<i>N</i>^6^-bis[(pyridin-3-yl)methyl]pyridine-2,6- dicarboxamide-κ<i>N</i>}bis(methanol- κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
Formula	C42 H42 Co N12 O6 S2
Calculated formula	C42 H42 Co N12 O6 S2
SMILES	C(c1c[n](ccc1)[Co]([n]1cc(CNC(=O)c2cccc(C(=O)NCc3cccnc3)n2)ccc1)(N=C=S)(N=C=S)([OH]C)[OH]C)NC(=O)c1cccc(C(=O)NCc2cccnc2)n1
Title of publication	Bis{<i>N</i>^2^,<i>N</i>^6^-bis[(pyridin-3-yl)methyl]pyridine-2,6-dicarboxamide-κ<i>N</i>}bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
Authors of publication	Yang, Guang-Rui; Ren, Juan; Li, Guo-Ting
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	6
Pages of publication	m765
a	9.6728 ± 0.0019 Å
b	17.631 ± 0.004 Å
c	13.041 ± 0.003 Å
α	90°
β	100.13 ± 0.03°
γ	90°
Cell volume	2189.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0625
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2235321.cif 2235321.hkl
181275	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/53.	2235321.cif 2235321.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2235321.cif 2235321.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2235321.cif 2235321.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2235321.cif 2235321.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2235321.cif 2235321.hkl
62007	2012-07-05	cif/ Adding structures of 2235321 via cif-deposit CGI script.	2235321.cif