Crystallography Open Database

Information card for entry 4510903

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Structure parameters

Formula	C10 H10 Cl2 N2 O2
Calculated formula	C10 H10 Cl2 N2 O2
SMILES	c1cc(cc[n+]1O)c1cc[n+](cc1)O.[Cl-].[Cl-]
Title of publication	ProtonatedN,N′-Dioxide-4,4′-bipyridine, an Interesting Synthon for the Building of Polar H-Bonded Networks?
Authors of publication	Leblanc, Nicolas; Allain, Magali; Mercier, Nicolas; Cariati, Elena
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5200
a	7.0757 ± 0.0001 Å
b	16.7851 ± 0.0002 Å
c	9.8164 ± 0.0001 Å
α	90°
β	94.27 ± 0.01°
γ	90°
Cell volume	1162.62 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4510903.cif
179656	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09.	4510903.cif
114181	2014-05-22	cif/ Adding structures of 4510900, 4510901, 4510902, 4510903, 4510904 via cif-deposit CGI script.	4510903.cif