Crystallography Open Database

Information card for entry 7227260

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Structure parameters

Formula	C7 H7 Br O
Calculated formula	C7 H7 Br O
SMILES	Brc1ccc(cc1)CO
Title of publication	How similar is similar? Exploring the binary and ternary solid solution landscapes of p-methyl/chloro/bromo-benzyl alcohols
Authors of publication	Romasanta, A. K. S.; Braga, D.; Duarte, M. T.; Grepioni, F.
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	4
Pages of publication	653
a	6.0614 ± 0.0005 Å
b	4.9572 ± 0.0004 Å
c	12.1601 ± 0.001 Å
α	90°
β	102.523 ± 0.008°
γ	90°
Cell volume	356.69 ± 0.05 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227260.cif
191558	2017-02-04	cif/ Updating files of 7227260, 7227261, 7227262 Original log message: Adding full bibliography for 7227260--7227262.cif.	7227260.cif
189111	2016-12-14	cif/ Adding structures of 7227260, 7227261, 7227262 via cif-deposit CGI script.	7227260.cif