Information card for entry 2200915

Structure parameters

• Chemical name: 1-propenyl-2-methyl-1,2-dicarba-closo-dodecaborane(12)
• Formula: C6 H18 B10
• Calculated formula: C6 H18 B10
• SMILES: [C]1234([C]567(C)[BH]892[BH]2%10%11[BH]%12%13%14[BH]%151([BH]1%16%12[BH]%125([BH]36%151)[BH]782[BH]%10%13%16%12)[BH]49%11%14)\C=C\C
• Title of publication: 2-Methyl-1-propenyl-1,2-dicarba-<i>closo</i>-dodecaborane(12)
• Authors of publication: Grintselev-Knyazev, Gennadii V.; Antipin, Mikhail Yu.; Knyazev, Sergey P.; Kirin, Valerii N.; Chernyshev, Eugenii A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o16 - o17
• a: 7.3615 ± 0.0016 Å
• b: 21.815 ± 0.005 Å
• c: 7.6346 ± 0.0016 Å
• α: 90°
• β: 91.541 ± 0.005°
• γ: 90°
• Cell volume: 1225.6 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• 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: 0.0849
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes