Information card for entry 7107783

Structure parameters

• Formula: C44 H66 B Li N2 O2
• Calculated formula: C44 H66 B Li N2 O2
• SMILES: [Li](B1N(c2c(N1c1c(cc(cc1C(C)C)C(C)C)C(C)C)cccc2)c1c(cc(cc1C(C)C)C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1
• Title of publication: Alkali-metal mediated reactivity of a diaminobromoborane: mono- and bis-borylation of naphthalene versus boryl lithium or hydroborane formation
• Authors of publication: Sarah Robinson; Jonathan McMaster; William Lewis; Alexander J. Blake; Stephen T. Liddle
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5769
• a: 10.3828 ± 0.0007 Å
• b: 23.8027 ± 0.0017 Å
• c: 17.1319 ± 0.0012 Å
• α: 90°
• β: 91.779 ± 0.001°
• γ: 90°
• Cell volume: 4231.9 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0874
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No