Information card for entry 7013925

Structure parameters

• Formula: C28 H29 B
• Calculated formula: C28 H29 B
• SMILES: B(c1cccc2ccccc12)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Reactivity of the dimesityl-1,8-naphthalenediylborate anion: isolation of the borataalkene isomer and synthesis of 1,8-diborylnaphthalenes.
• Authors of publication: Hoefelmeyer, James D.; Solé, Stéphane; Gabbaï, François P
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 1254 - 1258
• a: 21.9952 ± 0.0019 Å
• b: 8.0123 ± 0.0007 Å
• c: 12.4897 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2201.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No