Crystallography Open Database

Information card for entry 2310115

Preview

Coordinates	2310115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H6 O6
Calculated formula	C2 H6 O6
SMILES	OC(=O)C(=O)O.O.O
Title of publication	Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Authors of publication	Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Journal of publication	Acta Crystallographica Section A
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	72 - 91
a	6.091 ± 0.0003 Å
b	3.4928 ± 0.0002 Å
c	11.8372 ± 0.0006 Å
α	90°
β	103.901 ± 0.002°
γ	90°
Cell volume	244.46 ± 0.02 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0139
Residual factor for significantly intense reflections	0.0139
Weighted residual factors for significantly intense reflections	0.0228
Weighted residual factors for all reflections included in the refinement	0.0228
Goodness-of-fit parameter for all reflections included in the refinement	1.45
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
176809 (current)	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2310115.cif
104212	2014-03-10	cif/ Adding structures of 2310115 via cif-deposit CGI script.	2310115.cif