Crystallography Open Database

Information card for entry 4130596

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Coordinates	4130596.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-BROMO BENZOIC ACID
Formula	C7 H5 Br O2
Calculated formula	C7 H5 Br O2
SMILES	Brc1ccccc1C(=O)O
Title of publication	Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons.
Authors of publication	Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	41
Pages of publication	13561 - 13567
a	14.855 ± 0.003 Å
b	4.084 ± 0.0008 Å
c	22.985 ± 0.005 Å
α	90°
β	96.594 ± 0.009°
γ	90°
Cell volume	1385.2 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
240996 (current)	2019-11-25	cif/ Adding structures of 4130596 via cif-deposit CGI script.	4130596.cif