Crystallography Open Database

Information card for entry 8000469

Preview

Coordinates	8000469.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	Climbing Jacob’s Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions
Authors of publication	Wieduwilt, Erna K.; Macetti, Giovanni; Genoni, Alessandro
Journal of publication	The Journal of Physical Chemistry Letters
Year of publication	2020
Pages of publication	463 - 471
a	8.264 ± 0.004 Å
b	8.901 ± 0.002 Å
c	8.9223 ± 0.0014 Å
α	90 ± 0°
β	90 ± 0°
γ	90 ± 0°
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	0.018
Residual factor for significantly intense reflections	0.018
Weighted residual factors for all reflections	0.013
Weighted residual factors for significantly intense reflections	0.013
RFsqd	0.0327
Goodness-of-fit parameter for all reflections	0.8238
Goodness-of-fit parameter for significantly intense reflections	0.8238
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
288574 (current)	2023-12-31	Corrected the misspelt variants of the '_refine_ls_structure_factor_coef' data name in entries 1563482, 2108404, 2108413, 7226934, 7701296, 7701297, 8000469.	8000469.cif
260179	2020-12-29	cif/ Adding structures of 8000469 via cif-deposit CGI script.	8000469.cif