Information card for entry 4322566

Structure parameters

• Formula: C54 H94 Mg O7 S2
• Calculated formula: C54 H94 Mg O7 S2
• SMILES: [Mg]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5)([O]1CCCC1)[O]1CCCC1.[S-]c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.[S-]c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Formation of Separated versus Contact Ion Triplets in Magnesium Thiolates. Synthesis and Characterization of [Mg(15-crown-5)(SCPh3)2] and [Mg(15-crown-5)(THF)2][S-2,4,6-tBu3C6H2)]2
• Authors of publication: Scott Chadwick; Ulrich Englich; Karin Ruhlandt-Senge
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 6289 - 6293
• a: 13.6755 ± 0.0002 Å
• b: 12.8045 ± 0.0006 Å
• c: 32.7127 ± 0.0012 Å
• α: 90°
• β: 97.87°
• γ: 90°
• Cell volume: 5674.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.2005
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections: 0.1774
• Weighted residual factors for significantly intense reflections: 0.1397
• Goodness-of-fit parameter for all reflections: 1
• Goodness-of-fit parameter for significantly intense reflections: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No