Information card for entry 4081813

Structure parameters

• Formula: C58 H46 B2 N2
• Calculated formula: C58 H46 B2 N2
• SMILES: [B]1(c2c(cccc2)c2c1cccc2)([n]1ccccc1)c1c(cccc1)c1c(cccc1)[B]1(c2c(cccc2)c2c1cccc2)[n]1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: High-Temperature Reactivity of the Strongly Electrophilic Pristine 9H-9-Borafluorene
• Authors of publication: Hübner, Alexander; Diehl, Andreas M.; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 22
• Pages of publication: 6827
• a: 13.8887 ± 0.0008 Å
• b: 30.6508 ± 0.0012 Å
• c: 10.6075 ± 0.0006 Å
• α: 90°
• β: 90.671 ± 0.005°
• γ: 90°
• Cell volume: 4515.3 ± 0.4 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: 0.1101
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No