Information card for entry 4002450

Structure parameters

• Formula: C3 H12 B10 O2 S
• Calculated formula: C3 H12 B10 O2 S
• SMILES: S[C]1234[BH]567[BH]89%10[C]%11%12%13(C(=O)O)[BH]%14%15%16[BH]58%11[BH]37%15[BH]34%16[BH]451[BH]269[BH]%10%124[BH]%13%1435
• Title of publication: Self-Assembledp-Carborane Analogue ofp-Mercaptobenzoic Acid on Au{111}
• Authors of publication: Thomas, John C.; Boldog, Ishtvan; Auluck, Harsharn S.; Bereciartua, Pablo J.; Dušek, Michal; Macháček, Jan; Bastl, Zdeněk; Weiss, Paul S.; Baše, Tomáš
• Journal of publication: Chemistry of Materials
• Year of publication: 2015
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 5425
• a: 6.6353 ± 0.0003 Å
• b: 7.1464 ± 0.0004 Å
• c: 13.7788 ± 0.0007 Å
• α: 79.537 ± 0.005°
• β: 84.127 ± 0.004°
• γ: 62.494 ± 0.005°
• Cell volume: 569.75 ± 0.06 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 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: 0.0687
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for significantly intense reflections: 1.54
• Goodness-of-fit parameter for all reflections included in the refinement: 1.48
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No