Crystallography Open Database

Information card for entry 8104546

Preview

Coordinates	8104546.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	<i>meta</i>-bromonitrobenzene
Chemical name	3-bromonitrobenzene
Formula	C6 H4 Br N O2
Calculated formula	C6 H4 Br N O2
SMILES	Brc1cc(N(=O)=O)ccc1
Title of publication	Redetermination of the crystal structure of 3-bromonitrobenzene at 200 K, C6H4BrNO2 – temperature effects on cell constants
Authors of publication	Manana, Pholani; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1131 - 1133
a	21.3992 ± 0.0017 Å
b	5.9311 ± 0.0004 Å
c	5.2923 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	671.7 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
272834 (current)	2022-02-07	cif/ Adding structures of 8104546 via cif-deposit CGI script.	8104546.cif