Crystallography Open Database

Information card for entry 1545790

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Structure parameters

Chemical name	4-bromo-2-chlobenzoic acid/ 2-bromo-4-chlorobenzoic acid
Formula	C7 H4 Br Cl O2
Calculated formula	C7 H4 Br Cl O2
SMILES	Brc1cc(Cl)ccc1C(=O)O
Title of publication	FDHALO17: Do halogen bonds dictate the packing preferences in solid solutions?
Authors of publication	Pramanik, Titas; Srinivas, Pavan Mysore; Tayur, Guru Row N.
Journal of publication	Faraday Discuss.
Year of publication	2017
a	7.2399 ± 0.0003 Å
b	9.0087 ± 0.0002 Å
c	12.0539 ± 0.0004 Å
α	90°
β	105.036 ± 0.004°
γ	90°
Cell volume	759.26 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545790.cif
195684	2017-04-22	cif/ Adding structures of 1545783, 1545784, 1545785, 1545786, 1545787, 1545788, 1545789, 1545790 via cif-deposit CGI script.	1545790.cif