Crystallography Open Database

Information card for entry 1513079

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Structure parameters

Formula	C10 H22 Cl Na O9
Calculated formula	C10 H22 Cl Na O9
SMILES	Cl1(=[O][Na]2345([O](C)CC[O]2CC[O]3CC[O]4CC[O]5C)O1)(=O)=O
Title of publication	Phase diagrams and solvate structures of binary mixtures of glymes and na salts.
Authors of publication	Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi
Journal of publication	The journal of physical chemistry. B
Year of publication	2013
Journal volume	117
Journal issue	48
Pages of publication	15072 - 15085
a	12.539 ± 0.004 Å
b	9.781 ± 0.003 Å
c	13.473 ± 0.005 Å
α	90°
β	91.773 ± 0.004°
γ	90°
Cell volume	1651.6 ± 1 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	5
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	0.0815
Weighted residual factors for all reflections included in the refinement	0.2429
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513079.cif
176729	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 1.	1513079.cif
91676	2013-12-13	cif/ Adding structures of 1513078, 1513079, 1513080, 1513081, 1513082 via cif-deposit CGI script.	1513079.cif