Information card for entry 7013922

Structure parameters

• Formula: C42 H40 B2
• Calculated formula: C42 H40 B2
• SMILES: B1(c2cccc3cccc(B(c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)c23)c2ccccc2CCc2c1cccc2
• 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: 16.0226 ± 0.0014 Å
• b: 11.1521 ± 0.0009 Å
• c: 18.2407 ± 0.0016 Å
• α: 90°
• β: 97.448 ± 0.002°
• γ: 90°
• Cell volume: 3231.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.175
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No