Crystallography Open Database

Information card for entry 2300557

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Structure parameters

Chemical name	sucrose
Formula	C12 H22 O11
Calculated formula	C12 H22 O11
SMILES	O1[C@H](O[C@@]2(O[C@@H]([C@@H](O)[C@@H]2O)CO)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
Title of publication	Reliable structural data from Rietveld refinements <i>via</i> restraint consistency
Authors of publication	Dmitrienko, Artem O.; Bushmarinov, Ivan S.
Journal of publication	Journal of Applied Crystallography
Year of publication	2015
Journal volume	48
Journal issue	6
a	7.763 ± 0.0001 Å
b	8.7109 ± 0.0001 Å
c	10.8701 ± 0.0001 Å
α	90°
β	102.937 ± 0.001°
γ	90°
Cell volume	716.407 ± 0.014 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301808 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/30 Each referenced PubChem compound corresponds to the full crystal structure.	2300557.cif 2300557.hkl
181919	2016-04-06	hkl/2/30/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/30/05	2300557.cif 2300557.hkl
169912	2015-10-31	cif/ hkl/ Adding structures of 2300557 via cif-deposit CGI script.	2300557.cif 2300557.hkl