Information card for entry 7106945

Structure parameters

• Formula: C14 H15 B S
• Calculated formula: C14 H15 B S
• SMILES: [BH]1([S](C)C)c2c(cccc2)c2c1cccc2
• 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: 6.9507 ± 0.0013 Å
• b: 16.302 ± 0.003 Å
• c: 22.288 ± 0.004 Å
• α: 90°
• β: 91.155 ± 0.014°
• γ: 90°
• Cell volume: 2524.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.2022
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.2382
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No