Information card for entry 4322610

Structure parameters

• Formula: C24 H46 N3 Na S
• Calculated formula: C24 H46 N3 Na S
• SMILES: [Na]123([N](C)(C)CC[N]1(C)CC[N]2(C)C)[S](c1c(cc(cc1C(C)C)C(C)C)C(C)C)[Na]12([N](C)(C)CC[N]1(C)CC[N]2(C)C)[S]3c1c(cc(cc1C(C)C)C(C)C)C(C)C
• 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: 13.23 ± 0.0001 Å
• b: 10.6176 ± 0.0001 Å
• c: 19.6262 ± 0.0003 Å
• α: 90°
• β: 100.449 ± 0.001°
• γ: 90°
• Cell volume: 2711.19 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections: 0.1297
• Weighted residual factors for significantly intense reflections: 0.1153
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No