Information card for entry 7115277

Structure parameters

• Formula: C35 H54 B N3
• Calculated formula: C35 H54 B N3
• SMILES: N1(C(N(c2c1cccc2)C(C)C)=[BH]=C1N(C(CC1(CC)CC)(C)C)c1c(C(C)C)cccc1C(C)C)C(C)C
• Title of publication: An efficient synthetic route to stable bis(carbene)borylenes [(L1)(L2)BH]
• Authors of publication: David A. Ruiz; Mohand Melaimi; Guy Bertrand
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7837
• a: 16.2182 ± 0.0007 Å
• b: 9.3515 ± 0.0004 Å
• c: 21.6436 ± 0.001 Å
• α: 90°
• β: 104.492 ± 0.002°
• γ: 90°
• Cell volume: 3178.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0786
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No