Information card for entry 1513079

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 ų
• 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 Fobs: No