Crystallography Open Database

Information card for entry 4510353

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Structure parameters

Formula	C18 H12 N2 Se
Calculated formula	C18 H12 N2 Se
SMILES	c1(ccccc1)c1c2n[se]nc2c(c2ccccc2)cc1
Title of publication	Benzoselenadiazole Containing Donor–Acceptor–Donor Small Molecules: Nonbonding Interactions, Packing Patterns, and Optoelectronic Properties
Authors of publication	Pati, Palas Baran; Zade, Sanjio S.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1695
a	5.877 ± 0.003 Å
b	19.574 ± 0.009 Å
c	12.586 ± 0.006 Å
α	90°
β	97.791 ± 0.009°
γ	90°
Cell volume	1434.5 ± 1.2 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	0.1298
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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.	4510353.cif
179650	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 4/51/03.	4510353.cif
109053	2014-04-07	cif/ Adding structures of 4510353, 4510354, 4510355 via cif-deposit CGI script.	4510353.cif