Crystallography Open Database

Information card for entry 7119246

7119245 << 7119246 >> 7119247

Preview

Coordinates	7119246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 O6
Calculated formula	C7 H8 O6
SMILES	OC(=O)c1cc(O)c(O)c(O)c1.O
Title of publication	A crystal structure prediction enigma solved: the gallic acid monohydrate system - surprises at 10 K.
Authors of publication	Hoser, A. A.; Sovago, I.; Lanza, A.; Madsen, A Ø
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	5
Pages of publication	925 - 928
a	9.7824 ± 0.0005 Å
b	3.5428 ± 0.0002 Å
c	21.4669 ± 0.001 Å
α	90°
β	91.149 ± 0.005°
γ	90°
Cell volume	743.83 ± 0.07 Å³
Cell temperature	10 ± 2 K
Ambient diffraction temperature	10 ± 2 K
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	0.0593
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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

Version history

Revision	Date	Message	Files
191485 (current)	2017-02-04	cif/ Updating files of 7119245, 7119246, 7119247 Original log message: Adding full bibliography for 7119245--7119247.cif.	7119246.cif
189743	2017-01-01	cif/ Adding structures of 7119245, 7119246, 7119247 via cif-deposit CGI script.	7119246.cif