Crystallography Open Database

Information card for entry 2019352

2019351 << 2019352 >> 2019353

Preview

Coordinates	2019352.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	xylitol
Formula	C5 H12 O5
Calculated formula	C5 H12 O5
SMILES	OC[C@H](O)C(O)[C@H](O)CO
Title of publication	Modeling of the nuclear parameters for H atoms in X-ray charge-density studies
Authors of publication	Madsen, Anders Østergaard; Sørensen, Henning Osholm; Flensburg, Claus; Stewart, Robert F.; Larsen, Sine
Journal of publication	Acta Crystallographica Section A Foundations of Crystallography
Year of publication	2004
Journal volume	60
Journal issue	6
Pages of publication	550 - 561
a	8.264 ± 0.004 Å
b	8.901 ± 0.002 Å
c	8.9223 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	656.3 ± 0.4 Å³
Cell temperature	122.4 ± 0.5 K
Ambient diffraction temperature	122.4 ± 0.5 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	0.0151
Weighted residual factors for all reflections included in the refinement	0.0125
Goodness-of-fit parameter for all reflections included in the refinement	0.646
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019352.cif
99286	2014-01-30	cif/ Adding structures of 2019352 via cif-deposit CGI script.	2019352.cif