Crystallography Open Database

Information card for entry 4510367

Preview

Coordinates	4510367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 Cl O3
Calculated formula	C8 H7 Cl O3
SMILES	c1(cc(ccc1)Cl)C(C(=O)O)O
Title of publication	The Same but Different: Isostructural Polymorphs and the Case of 3-Chloromandelic Acid
Authors of publication	Coles, Simon J.; Threlfall, Terence L.; Tizzard, Graham J.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1623
a	8.571 ± 0.0005 Å
b	9.2373 ± 0.0005 Å
c	10.3612 ± 0.0007 Å
α	91.818 ± 0.009°
β	90.226 ± 0.009°
γ	93.118 ± 0.009°
Cell volume	818.69 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0554
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
179650 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03.	4510367.cif
109063	2014-04-07	cif/ Adding structures of 4510367 via cif-deposit CGI script.	4510367.cif