Crystallography Open Database

Information card for entry 8103227

Preview

Coordinates	8103227.cif

Structure parameters

Chemical name	5-chloro-2-hydroxybenzaldehyde
Formula	C7 H5 Cl O2
Calculated formula	C7 H5 Cl O2
SMILES	Clc1ccc(O)c(C=O)c1
Title of publication	Crystal structure of 5-chloro-2-hydroxybenzaldehyde, C7H5ClO2
Authors of publication	Shouwen Jin; Feng Lin; Yuanqi Yu; Haidong He
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	601
a	3.8818 ± 0.0005 Å
b	5.6515 ± 0.0007 Å
c	15.2037 ± 0.0019 Å
α	90°
β	93.176 ± 0.001°
γ	90°
Cell volume	333.03 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.067
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103227.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103227.cif
32569	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103227 via cif-deposit CGI script.	8103227.cif