Crystallography Open Database

Information card for entry 7244296

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Coordinates	7244296.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,5-dibromo-resorcylic acid acetic acid solvate
Formula	C9 H8 Br2 O6
Calculated formula	C9 H8 Br2 O6
SMILES	Brc1c(O)c(Br)c(O)c(c1)C(=O)O.O=C(O)C
Title of publication	Steric influence on solvate formation – a comparison of resorcylic acid and two brominated derivatives
Authors of publication	Edkins, Katharina; Tweedy, Jane; Fung, Stephanie; Edkins, Robert M.
Journal of publication	CrystEngComm
Year of publication	2022
a	17.2749 ± 0.0009 Å
b	3.9072 ± 0.0002 Å
c	35.441 ± 0.002 Å
α	90°
β	98.9201 ± 0.0016°
γ	90°
Cell volume	2363.2 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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