Crystallography Open Database

Information card for entry 2311089

Preview

Coordinates	2311089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H12 O5
Calculated formula	C5 H12 O5
SMILES	OC[C@H](O)C(O)[C@H](O)CO
Title of publication	Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol
Authors of publication	Hoser, Anna A.; Madsen, Anders Ø.
Journal of publication	Acta Crystallographica Section A
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	102 - 114
a	8.262 Å
b	8.9 Å
c	8.923 Å
α	90°
β	90°
γ	90°
Cell volume	656.124 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 2 K
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	0.0387
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.642
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
195195 (current)	2017-04-05	cif/ Updating files of 2311087, 2311088, 2311089, 2311090 Original log message: Adding full bibliography for 2311087--2311090.cif.	2311089.cif
191135	2017-01-31	cif/ Adding structures of 2311089 via cif-deposit CGI script.	2311089.cif