Information card for entry 7107780

Structure parameters

• Formula: C43 H58 B Br N2
• Calculated formula: C36 H46 B Br N2
• SMILES: B1(N(c2c(cccc2)N1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Br
• 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: 17.3321 ± 0.0007 Å
• b: 10.0841 ± 0.0004 Å
• c: 22.7728 ± 0.001 Å
• α: 90°
• β: 91.785 ± 0.002°
• γ: 90°
• Cell volume: 3978.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No