Information card for entry 4076700

Structure parameters

• Formula: C40 H38 B2
• Calculated formula: C40 H38 B2
• SMILES: B(c1cccc2cccc(B(c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)c12)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of 1,8-Diborylnaphthalenes by the Ring-Opening Reaction of a New Anionic Boron-Bridged Naphthalene Derivative
• Authors of publication: Hoefelmeyer, James D.; Gabbaï, François P.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 982
• a: 9.846 ± 0.002 Å
• b: 21.25 ± 0.005 Å
• c: 15.463 ± 0.003 Å
• α: 90°
• β: 104.576 ± 0.004°
• γ: 90°
• Cell volume: 3131.2 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No