Crystallography Open Database

Information card for entry 4329805

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Structure parameters

Formula	C5 H3 N3 Se
Calculated formula	C5 H3 N3 Se
SMILES	[se]1nc2ncccc2n1
Title of publication	Selenadiazolopyridine: A Synthon for Supramolecular Assembly and Complexes with Metallophilic Interactions
Authors of publication	Goutam Mukherjee; Puspendra Singh; Chandrasekhar Ganguri; Sagar Sharma; Harkesh B. Singh; Nidhi Goel; Udai P. Singh; Ray J. Butcher
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	8128 - 8140
a	11.2836 ± 0.0008 Å
b	8.3584 ± 0.0005 Å
c	12.711 ± 0.0008 Å
α	90°
β	111.156 ± 0.008°
γ	90°
Cell volume	1118.01 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.1105
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4329805.cif
179401	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/98.	4329805.cif
79046	2013-04-04	cif/ Adding structures of 4329805 via cif-deposit CGI script.	4329805.cif