Crystallography Open Database

Information card for entry 2108292

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Structure parameters

Formula	C12 H24 Ca O15
Calculated formula	C12 H24 Ca O15
SMILES	[Ca+2].O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O
Title of publication	Crystal and solution structures of calcium complexes relevant to problematic waste disposal: calcium gluconate and calcium isosaccharinate
Authors of publication	Bugris, V.; Dudás, Cs.; Kutus, B.; Harmat, V.; Csankó, K.; Brockhauser, S.; Pálinkó, I.; Turner, Peter; Sipos, P.
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	6
a	6.71198 ± 0.00009 Å
b	13.3641 ± 0.00017 Å
c	19.5439 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1753.08 ± 0.04 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
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	0.0254
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	1.191
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
212029 (current)	2018-11-17	cif/ hkl/ Adding structures of 2108292, 2108293 via cif-deposit CGI script.	2108292.cif 2108292.hkl