Information card for entry 7106949

Structure parameters

• Formula: C12 H12 B2
• Calculated formula: C12 H12 B2
• SMILES: [BH]12[H][BH]([H]1)c1c(c3c2cccc3)cccc1
• Title of publication: 9-H-9-Borafluorene dimethyl sulfide adduct: a product of a unique ring-contraction reaction and a useful hydroboration reagent
• Authors of publication: Animesh Das; Alexander Hubner; Mitra Weber; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11339
• a: 9.4074 ± 0.0012 Å
• b: 14.897 ± 0.0014 Å
• c: 7.1428 ± 0.001 Å
• α: 90°
• β: 99.524 ± 0.011°
• γ: 90°
• Cell volume: 987.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No