Crystallography Open Database

Information card for entry 7029369

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Structure parameters

Formula	C13 H15 Co N12
Calculated formula	C13 H15 Co N12
SMILES	[Co]12(N=N#N)(N=N#N)([NH](Cc3[n]1cccc3)CCc1[n]2cccc1)N=N#N
Title of publication	Methylene bridge regulated geometrical preferences of ligands in cobalt(iii) coordination chemistry and phenoxazinone synthase mimicking activity.
Authors of publication	Panja, Anangamohan; Shyamal, Milan; Saha, Amrita; Mandal, Tarun Kanti
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	14
Pages of publication	5443 - 5452
a	8.444 ± 0.0007 Å
b	12.3232 ± 0.001 Å
c	8.7986 ± 0.0007 Å
α	90°
β	114.066 ± 0.006°
γ	90°
Cell volume	835.97 ± 0.12 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1106
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7029369.cif
179999	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93.	7029369.cif
107135	2014-03-18	cif/ Adding structures of 7029368, 7029369 via cif-deposit CGI script.	7029369.cif