Crystallography Open Database

Information card for entry 7208661

7208660 << 7208661 >> 7208662

Preview

Coordinates	7208661.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,3-butanediol
Chemical name	2,3-butanediol
Formula	C4 H10 O2
Calculated formula	C4 H10 O2
SMILES	O[C@@H](C)[C@@H](O)C
Title of publication	Chiral aggregation hierarchy in high-pressure resolved 2-butanol and 2,3-butanediol
Authors of publication	Podsiadło, Marcin; Patyk, Ewa; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	20
Pages of publication	6419
a	4.9467 ± 0.001 Å
b	9.3791 ± 0.0019 Å
c	9.834 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	456.25 ± 0.16 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	970000 kPa
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
180417 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/86.	7208661.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208661.cif
71446	2013-01-20	cif/ Adding structures of 7208658, 7208659, 7208660, 7208661, 7208662, 7208663 via cif-deposit CGI script.	7208661.cif