Crystallography Open Database

Information card for entry 8104672

Preview

Coordinates	8104672.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-bromobenzyl chloride
Chemical name	4-bromobenzyl chloride
Formula	C7 H6 Br Cl
Calculated formula	C7 H6 Br Cl
Title of publication	The crystal structure of 4-bromobenzyl chloride, C7H6BrCl
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	5
Pages of publication	1083 - 1085
a	9.4506 ± 0.0007 Å
b	18.1015 ± 0.001 Å
c	4.4418 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	759.86 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.0356
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0558
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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