Crystallography Open Database

Information card for entry 2310122

Preview

Coordinates	2310122.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	6.118 ± 0.002 Å
b	3.5042 ± 0.0002 Å
c	11.883 ± 0.004 Å
α	90°
β	103.93 ± 0.03°
γ	90°
Cell volume	247.26 ± 0.12 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	0.1083
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for significantly intense reflections	2
Goodness-of-fit parameter for all reflections included in the refinement	1.64
Diffraction radiation probe	neutron
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2310122.cif
127926	2014-11-27	cif/2 Fixing Z values and formulae for several entries	2310122.cif
104219	2014-03-10	cif/ Adding structures of 2310122 via cif-deposit CGI script.	2310122.cif