Information card for entry 7107782

Structure parameters

• Formula: C82 H106 B2 N4
• Calculated formula: C82 H106 B2 N4
• SMILES: B1(N(c2c(N1c1c(cc(cc1C(C)C)C(C)C)C(C)C)cccc2)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccc2c(c1)ccc(B1N(c3c(cccc3)N1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c2
• 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: 8.9943 ± 0.0004 Å
• b: 15.0193 ± 0.0008 Å
• c: 15.0285 ± 0.0007 Å
• α: 116.671 ± 0.005°
• β: 90.773 ± 0.004°
• γ: 96.829 ± 0.004°
• Cell volume: 1796.17 ± 0.17 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.231
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No