Information card for entry 4003640

Structure parameters

• Formula: C3 H12 B10 O2 S
• Calculated formula: C3 H12 B10 O2 S
• Title of publication: Influence of Terminal Carboxyl Groups on the Structure and Reactivity of Functionalized m-Carboranethiolate Self-Assembled Monolayers
• Authors of publication: Goronzy, Dominic P.; Staněk, Jan; Avery, Erin; Guo, Han; Bastl, Zdeněk; Dušek, Michal; Gallup, Nathan M.; Gün, Saliha; Kučeráková, Monika; Levandowski, Brian J.; Macháček, Jan; Šícha, Václav; Thomas, John C.; Yavuz, Adem; Houk, K. N.; Danışman, Mehmet Fatih; Mete, Ersen; Alexandrova, Anastassia N.; Baše, Tomáš; Weiss, Paul S.
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 7.8784 ± 0.0005 Å
• b: 13.2904 ± 0.001 Å
• c: 11.1831 ± 0.0009 Å
• α: 90°
• β: 93.449 ± 0.006°
• γ: 90°
• Cell volume: 1168.83 ± 0.15 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 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: 0.0473
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for significantly intense reflections: 1.29
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No