Crystallography Open Database

Information card for entry 2241938

2241937 << 2241938 >> 2241939

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Structure parameters

Chemical name	4-Bromo-3,5-dimethylphenol
Formula	C8 H9 Br O
Calculated formula	C8 H9 Br O
SMILES	Brc1c(cc(O)cc1C)C
Title of publication	Crystal structures of <i>p</i>-substituted derivatives of 2,6-dimethylbromobenzene with {σcriptstyle{1øver2}} {łeq} <i>Z</i>' {łeq} 4
Authors of publication	Navarrete Guitérrez, Angélica; Aguirre Hernández, Gerardo; Bernès, Sylvain
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	12
Pages of publication	1762 - 1767
a	14.65213 ± 0.00017 Å
b	17.952 ± 0.0002 Å
c	24.0079 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6314.92 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188333 (current)	2016-11-09	cif/ hkl/ Adding structures of 2241935, 2241936, 2241937, 2241938 via cif-deposit CGI script.	2241938.cif 2241938.hkl