Crystallography Open Database

Information card for entry 3500015

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Structure parameters

Formula	C12 H22 O11
Calculated formula	C12 H22 O11
SMILES	O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CO)CO)CO
Title of publication	Structure of Sucrose
Authors of publication	Luca Russo; Saulius Gražulis; Gintautas Bagdziunas
Journal of publication	Personal communication to COD
Year of publication	2013
a	7.789 ± 0.008 Å
b	8.743 ± 0.009 Å
c	10.883 ± 0.012 Å
α	90°
β	102.76 ± 0.008°
γ	90°
Cell volume	722.8 ± 1.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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 significantly intense reflections	0.0289
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500015.cif 3500015.hkl
181860	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7.	3500015.cif 3500015.hkl
180707	2016-04-02	hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3.	3500015.cif 3500015.hkl
176722	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3.	3500015.cif 3500015.hkl
90841	2013-11-19	cif/ hkl/ Adding structures of 3500015 via cif-deposit CGI script.	3500015.cif 3500015.hkl