Crystallography Open Database

Information card for entry 7224880

Preview

Coordinates	7224880.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	β-D-mannose
Chemical name	β-D-mannopyranose
Formula	C6 H12 O6
Calculated formula	C6 H12 O6
SMILES	[C@@H]1([C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
Title of publication	Giant strain geared to transformable H-bonded network in compressed β-d-mannose.
Authors of publication	Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	16
Pages of publication	11474 - 11479
a	5.3889 ± 0.001 Å
b	7.4568 ± 0.0008 Å
c	17.8288 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	716.43 ± 0.17 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	1600000 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	0.0719
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
182798 (current)	2016-05-06	cif/ Updating files of 7224879, 7224880, 7224881, 7224882, 7224883, 7224884, 7224885, 7224886, 7224887, 7224888, 7224889 Original log message: Adding full bibliography for 7224879--7224889.cif.	7224880.cif
182009	2016-04-09	cif/ Adding structures of 7224879, 7224880, 7224881, 7224882, 7224883, 7224884, 7224885, 7224886, 7224887, 7224888, 7224889 via cif-deposit CGI script.	7224880.cif