Crystallography Open Database

Information card for entry 2243029

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Structure parameters

Formula	C10 H10 Br2 O6
Calculated formula	C10 H10 Br2 O6
SMILES	Brc1c(C(=O)O)cc(Br)c(c1)C(=O)O.OCCO
Title of publication	Crystal structure and Hirshfeld surface analysis of 2,5-dibromoterephthalic acid ethylene glycol monosolvate
Authors of publication	Khotchasanthong, Kenika; Jittirattanakun, Siripak; Jiajaroen, Suwadee; Theppitak, Chatphorn; Chainok, Kittipong
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	8
Pages of publication	1228 - 1231
a	4.2823 ± 0.0006 Å
b	6.2607 ± 0.0009 Å
c	11.5497 ± 0.0017 Å
α	96.701 ± 0.005°
β	93.93 ± 0.005°
γ	90.575 ± 0.005°
Cell volume	306.76 ± 0.08 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0502
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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