Crystallography Open Database

Information card for entry 1554576

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Structure parameters

Formula	C10 H8 N2 Se
Calculated formula	C10 H8 N2 Se
SMILES	C[Se]c1c2ccc(cc2[nH]c1)C#N
Title of publication	Copper-catalyzed direct and odorless selenylation with a sodium selenite-based reagent
Authors of publication	Cao, Yuan; Liu, Jie; Liu, Fanmin; Jiang, Lvqi; Yi, Wenbin
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	6
Pages of publication	825
a	7.15 ± 0.005 Å
b	11.643 ± 0.007 Å
c	12.098 ± 0.008 Å
α	90°
β	95.268 ± 0.013°
γ	90°
Cell volume	1002.9 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0668
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554576.cif
237364	2019-11-24	cif/ Adding structures of 1554576 via cif-deposit CGI script.	1554576.cif