Information card for entry 4076698

Structure parameters

• Chemical name: dimesityl-1,8-naphthalenediylborate-Li(py)4 ?
• Formula: C48 H48 B Li N4
• Calculated formula: C48 H48 B Li N4
• SMILES: [B-]1(c2cccc3cccc1c23)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Li]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1
• 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: 12.7234 ± 0.0006 Å
• b: 13.456 ± 0.0006 Å
• c: 23.7193 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4060.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No