Information card for entry 4315441

Structure parameters

• Formula: C28 H61 B21 N4
• Calculated formula: C28 H61 B21 N4
• SMILES: c12c3cccc1cccc2[N](C)(C)[BH2][N+]3(C)C.c12c3cccc1cccc2[N]([BH2][N+]3(C)C)(C)C.[BH]1234[BH]5678[BH]9%10%11[BH]%12%13([BH2]%14%15[BH]%16%17%12[BH]%12%18%19[BH]%205([BH]79%12[B]%10%13%16%18)[BH]%14%17%19[B]58%15%20[BH]736[BH]35[BH]547[BH]461[BH]12[BH]26([BH]354[H]2)[H]1)[H]%11
• Title of publication: An Experimental Solution to the "Missing Hydrogens" Question Surrounding the Macropolyhedral 19-Vertex Boron Hydride Monoanion [B19H22]-, a Simplification of Its Synthesis, and Its Use As an Intermediate in the First Example of syn-B18H22 to anti-B18H22 Isomer Conversion
• Authors of publication: Michael G. S. Londesborough; Jonathan Bould; Tomáš Baše; Drahomír Hnyk; Mario Bakardjiev; Josef Holub; Ivana Císařová; John D. Kennedy
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4092 - 4098
• a: 8.8508 ± 0.0018 Å
• b: 10.575 ± 0.002 Å
• c: 11.461 ± 0.002 Å
• α: 81.11 ± 0.03°
• β: 81.85 ± 0.03°
• γ: 75.56 ± 0.03°
• Cell volume: 1020.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No