Crystallography Open Database

Information card for entry 7216050

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Structure parameters

Formula	C12 H22 O11
Calculated formula	C12 H22 O11
SMILES	O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]1[C@H](O[C@@H](O)[C@H](O)[C@H]1O)CO
Title of publication	Single crystal structure analysis via magnetically oriented microcrystal arrays
Authors of publication	Kimura, Fumiko; Oshima, Wataru; Matsumoto, Hiroko; Uekusa, Hidehiro; Aburaya, Kazuaki; Maeyama, Masataka; Kimura, Tsunehisa
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	29
Pages of publication	6630
a	5.0868 ± 0.0003 Å
b	13.0628 ± 0.0008 Å
c	10.9758 ± 0.0007 Å
α	90°
β	90.99 ± 0.007°
γ	90°
Cell volume	729.21 ± 0.08 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.1062
Weighted residual factors for all reflections included in the refinement	0.3323
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216050.cif
180491	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/60.	7216050.cif
119421	2014-07-07	cif/ Updating files of 7216049, 7216050, 7216051 Original log message: Adding full bibliography for 7216049--7216051.cif.	7216050.cif
114135	2014-05-22	cif/ Adding structures of 7216049, 7216050, 7216051 via cif-deposit CGI script.	7216050.cif