Information card for entry 7009400

Structure parameters

• Formula: C38 H69 Na O8 S
• Calculated formula: C38 H69 Na O8 S
• SMILES: [Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1.[S-]c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Formation of separated versus contact ion pairs in alkali metal thiolates and selenolates
• Authors of publication: Chadwick, Scott; Englich, Ulrich; Ruhlandt-Senge, Karin; Watson, Charles; Bruce, Alice E.; Bruce, Mitchell R. M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 13
• Pages of publication: 2167
• a: 10.598 ± 0.003 Å
• b: 16.124 ± 0.006 Å
• c: 24.43 ± 0.008 Å
• α: 90°
• β: 92.41 ± 0.03°
• γ: 90°
• Cell volume: 4171 ± 2 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1277
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections: 0.1687
• Weighted residual factors for significantly intense reflections: 0.1332
• Goodness-of-fit parameter for all reflections: 1.015
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No