Crystallography Open Database

Information card for entry 1511831

Preview

Coordinates	1511831.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	mandelic_acid
Formula	C8 H8 O3
Calculated formula	C8 H8 O3
SMILES	C(=O)(C(c1ccccc1)O)O
Title of publication	Pressure Effect ond,l-Mandelic Acid Racemate Crystallization
Authors of publication	Cai, Weizhao; Marciniak, Jędrzej; Andrzejewski, Michał; Katrusiak, Andrzej
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	14
Pages of publication	7279
a	9.66 ± 0.004 Å
b	16.126 ± 0.006 Å
c	9.753 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1519.3 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	190000 kPa
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1749
Residual factor for significantly intense reflections	0.1226
Weighted residual factors for significantly intense reflections	0.278
Weighted residual factors for all reflections included in the refinement	0.3054
Goodness-of-fit parameter for all reflections included in the refinement	1.38
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
176729 (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 1.	1511831.cif
85736	2013-05-07	cif/ Adding structures of 1511830, 1511831, 1511832, 1511833, 1511834, 1511835, 1511836, 1511837, 1511838 via cif-deposit CGI script.	1511831.cif