Information card for entry 4307602

Structure parameters

• Common name: compound 6
• Formula: C33 H44 B Br N2
• Calculated formula: C33 H44 B Br N2
• SMILES: BrB(Nc1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)N1C(CCCC1(C)C)(C)C
• Title of publication: Boron-Pnictogen Multiple Bonds: Donor-Stabilized PB and AsB Bonds and a Hindered Iminoborane with a B-N Triple Bond
• Authors of publication: Eric Rivard; W. Alexander Merrill; James C. Fettinger; Robert Wolf; Geoffrey H. Spikes; Philip P. Power
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2971 - 2978
• a: 10.9159 ± 0.0005 Å
• b: 11.529 ± 0.0006 Å
• c: 11.784 ± 0.0006 Å
• α: 89.214 ± 0.001°
• β: 89.268 ± 0.001°
• γ: 83.565 ± 0.001°
• Cell volume: 1473.43 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No