Crystallography Open Database

Information card for entry 1513081

Preview

Coordinates	1513081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 Cl Na O10
Calculated formula	C12 H26 Cl Na O10
SMILES	Cl(O[Na]12345[O](C)CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5C)(=O)(=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	12.138 ± 0.0011 Å
b	30.924 ± 0.003 Å
c	15.3413 ± 0.0018 Å
α	90°
β	107.119 ± 0.004°
γ	90°
Cell volume	5503.3 ± 1 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176729 (current)	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.	1513081.cif
91676	2013-12-13	cif/ Adding structures of 1513078, 1513079, 1513080, 1513081, 1513082 via cif-deposit CGI script.	1513081.cif