Information card for entry 7028051

Structure parameters

• Formula: C36 H49 B18 N P2 S2
• Calculated formula: C36 H49 B17.995 N P2 S1.995
• Title of publication: Macropolyhedral boron-containing cluster chemistry. The [S2B18H19]− anion, and the reversible dismantling and regeneration of an apical boron cluster site with cluster connectivity six
• Authors of publication: Jelínek, Tomáš; Cisařová, Ivana; Štíbr, Bohumil; Kennedy, John D.; Thornton-Pett, Mark
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 18
• Pages of publication: 2965
• a: 10.9228 ± 0.0008 Å
• b: 14.219 ± 0.0012 Å
• c: 15.3204 ± 0.001 Å
• α: 70.977 ± 0.006°
• β: 88.202 ± 0.006°
• γ: 80.321 ± 0.006°
• Cell volume: 2216.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No