Crystallography Open Database

Information card for entry 2300678

Preview

Coordinates	2300678.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	The advanced treatment of hydrogen bonding in quantum crystallography
Authors of publication	Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon
Journal of publication	Journal of Applied Crystallography
Year of publication	2021
Journal volume	54
Journal issue	3
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	0.0173
Residual factor for significantly intense reflections	0.0173
Weighted residual factors for all reflections	0.0147
Weighted residual factors for significantly intense reflections	0.0147
Weighted residual factors for all reflections included in the refinement	0.0125
Goodness-of-fit parameter for all reflections	0.7156
Goodness-of-fit parameter for significantly intense reflections	0.7156
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
264619 (current)	2021-04-28	cif/ hkl/ Adding structures of 2300678 via cif-deposit CGI script.	2300678.cif