Information card for entry 4346311

Structure parameters

• Formula: C60 H51 B3 N12
• Calculated formula: C60 H51 B3 N12
• SMILES: N1(N=C(N=[N](c2ccccc2)[B]21N1B(N(N=C1c1ccc(cc1)C)c1ccccc1)N(c1ccccc1)B1N(N(N=C(N21)c1ccc(cc1)C)c1ccccc1)c1ccccc1)c1ccc(cc1)C)c1ccccc1
• Title of publication: Reduction of (Formazanate)boron Difluoride Provides Evidence for an N-Heterocyclic B(I) Carbenoid Intermediate.
• Authors of publication: Chang, Mu-Chieh; Otten, Edwin
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 17
• Pages of publication: 8656 - 8664
• a: 10.5968 ± 0.0004 Å
• b: 17.7087 ± 0.0007 Å
• c: 30.8111 ± 0.001 Å
• α: 90°
• β: 99.332 ± 0.002°
• γ: 90°
• Cell volume: 5705.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0885
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No