Crystallography Open Database

Information card for entry 8104991

Preview

Coordinates	8104991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H2 Br2 N2 Se
Calculated formula	C6 H2 Br2 N2 Se
SMILES	Brc1c2n[se]nc2c(Br)cc1
Title of publication	Chalcogen bonds in the crystal structure of 4,7-dibromo-2,1,3-benzoselenadiazole, C6H2Br2N2Se
Authors of publication	Wang, Weizhou
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	1
Pages of publication	169 - 171
a	7.7277 ± 0.0004 Å
b	19.636 ± 0.0006 Å
c	10.8656 ± 0.0005 Å
α	90°
β	102.124 ± 0.004°
γ	90°
Cell volume	1611.98 ± 0.12 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 K
Number of distinct elements	5
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	0.0886
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8104991.cif
274204	2022-04-01	cif/ Adding structures of 8104991 via cif-deposit CGI script.	8104991.cif