Crystallography Open Database

Information card for entry 2241978

2241977 << 2241978 >> 2241979

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Structure parameters

Chemical name	Bis(μ-<i>N</i>-hydroxypicolinamidato)bis[bis(<i>N</i>-hydroxypicolinamide)sodium]
Formula	C36 H34 N12 Na2 O12
Calculated formula	C36 H34 N12 Na2 O12
SMILES	[Na]12([O]=C(NO)c3ccccn3)([O]=C(NO)c3ccccn3)ONC(c3ncccc3)=[O]1[Na]1([O]=C(NO)c3ccccn3)([O]=C(NO)c3ccccn3)ONC(c3ncccc3)=[O]12
Title of publication	Crystal structure of bis(μ-<i>N</i>-hydroxypicolinamidato)bis[bis(<i>N</i>-hydroxypicolinamide)sodium]
Authors of publication	Safyanova, Inna S.; Ohui, Kateryna A.; Omelchenko, Irina V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	1
Pages of publication	24 - 27
a	9.7997 ± 0.0007 Å
b	10.0959 ± 0.0007 Å
c	11.0401 ± 0.0008 Å
α	96.618 ± 0.006°
β	102.741 ± 0.006°
γ	113.902 ± 0.007°
Cell volume	948.02 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 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	0.1251
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2241978.cif 2241978.hkl
189032	2016-12-10	cif/ hkl/ Adding structures of 2241978 via cif-deposit CGI script.	2241978.cif 2241978.hkl