Crystallography Open Database

Information card for entry 4328699

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Coordinates	4328699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H3 N4 Se2
Calculated formula	C5 H3 N4 Se2
SMILES	[Se]1[Se][N]C(=N1)c1ncccn1
Title of publication	Metal Complexes of Bridging Neutral Radical Ligands: pymDTDA and pymDSDA
Authors of publication	Jian Wu; Daniel J. MacDonald; Rodolphe Clérac; Ie-Rang Jeon; Michael Jennings; Alan J. Lough; James Britten; Craig Robertson; Paul A. Dube; Kathryn E. Preuss
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	3827 - 3839
a	9.1678 ± 0.0016 Å
b	10.2767 ± 0.0018 Å
c	7.713 ± 0.0013 Å
α	90°
β	101.622 ± 0.007°
γ	90°
Cell volume	711.8 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.079
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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