Information card for entry 4327960

Structure parameters

• Formula: C78 H116 Na2 O6 S2 Si2
• Calculated formula: C78 H116 Na2 O6 S2 Si2
• SMILES: c1(c(cccc1C(C)C)C(C)C)O[Si]1([O](c2c(cccc2C(C)C)C(C)C)[Na]23[S]1[Na][S]2[Si]([O]3c1c(C(C)C)cccc1C(C)C)(Oc1c(C(C)C)cccc1C(C)C)Oc1c(C(C)C)cccc1C(C)C)Oc1c(C(C)C)cccc1C(C)C.CCCCCC
• Title of publication: Intramolecular Interactions in Crystals of Tris(2,6-diisopropylphenoxy)silanethiol and Its Sodium Salts
• Authors of publication: Anna Dołęga; Wojciech Marynowski; Katarzyna Baranowska; Maciej Śmiechowski; Janusz Stangret
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 836 - 843
• a: 12.6124 ± 0.0007 Å
• b: 24.0235 ± 0.0009 Å
• c: 12.753 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3864.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No