Information card for entry 4003641

Structure parameters

• Formula: C6 H24 B20 O4 S2
• Calculated formula: C6 H24 B20 O4 S2
• 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: 32.2102 ± 0.0004 Å
• b: 6.9016 ± 0.0001 Å
• c: 23.2398 ± 0.0005 Å
• α: 90°
• β: 119.708 ± 0.0016°
• γ: 90°
• Cell volume: 4487.21 ± 0.15 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for significantly intense reflections: 2.34
• Goodness-of-fit parameter for all reflections included in the refinement: 2.29
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No