Crystallography Open Database

Information card for entry 8104905

Preview

Coordinates	8104905.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	<i>para</i>-bromo benzaldehyde
Chemical name	4-bromo benzaldehyde
Formula	C7 H5 Br O
Calculated formula	C7 H5 Br O
SMILES	Brc1ccc(C=O)cc1
Title of publication	Crystal structure of 4-bromobenzaldehyde – complete redetermination at 200 K, C7H5BrO
Authors of publication	Ndima, Lubabalo; Cuthbertson, Jarryd; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	143 - 145
a	27.3992 ± 0.0018 Å
b	3.9369 ± 0.0002 Å
c	12.8006 ± 0.0008 Å
α	90°
β	103.504 ± 0.002°
γ	90°
Cell volume	1342.6 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0695
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.179
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
274059 (current)	2022-03-29	cif/ Adding structures of 8104905 via cif-deposit CGI script.	8104905.cif