Crystallography Open Database

Information card for entry 1551712

Preview

Coordinates	1551712.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-hydroxyisophthalic acid-ethanol 2:1 solvate
Formula	C9 H9 O5.5
Calculated formula	C9 H9 O5.5
SMILES	OC(=O)c1cc(cc(c1)C(=O)O)O.OCC
Title of publication	Supramolecular Structure of 5-Hydroxyisophthalic Acid-Ethanol 2:1 Solvate
Authors of publication	SAKON, Aya; UEKUSA, Hidehiro
Journal of publication	X-ray Structure Analysis Online
Year of publication	2012
Journal volume	28
Pages of publication	35
a	13.782 ± 0.003 Å
b	8.33 ± 0.0016 Å
c	15.755 ± 0.003 Å
α	90°
β	97.366 ± 0.007°
γ	90°
Cell volume	1793.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Ambient diffracton pressure	101.3 kPa
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1533
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1719
Weighted residual factors for all reflections included in the refinement	0.1993
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273808 (current)	2022-03-18	cif/1: Fixing Z values and formulae	1551712.cif
216324	2019-06-20	cif/ Adding structures of 1551712 via cif-deposit CGI script.	1551712.cif