Information card for entry 4322611

Structure parameters

• Formula: C106 H178 Na6 O4 S6
• Calculated formula: C105.98 H176.94 Na6 O4 S6
• SMILES: [Na]12([S]3([Na]45[S]6([Na]7([S]14(c1c(cc(cc1C(C)C)C(C)C)C(C)C)[Na]14[S]7([Na]6([S]54([Na]3([S]21c1c(cc(cc1C(C)C)C(C)C)C(C)C)[O](CC)CC)c1c(cc(cc1C(C)C)C(C)C)C(C)C)[O](CC)CC)c1c(cc(cc1C(C)C)C(C)C)C(C)C)[O](CC)CC)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)[O](CC)CC
• Title of publication: Sodium and Potassium Triisopropylbenzenethiolates: Influence on Solid-State Structure by Metal and Donor
• Authors of publication: Ulrich Englich; Scott Chadwick; Karin Ruhlandt-Senge
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 283 - 293
• a: 14.4178 ± 0.0003 Å
• b: 17.6498 ± 0.0004 Å
• c: 26.2052 ± 0.0006 Å
• α: 89.847 ± 0.001°
• β: 77.475 ± 0.001°
• γ: 70.189 ± 0.001°
• Cell volume: 6106.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections: 0.1904
• Weighted residual factors for significantly intense reflections: 0.1664
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No