Information card for entry 4346309

Structure parameters

• Formula: C60 H51 B3 N12
• Calculated formula: C60 H51 B3 N12
• SMILES: N(=N/C(=N\B1N(c2ccccc2)[B]2([N](=NC(=NN2c2ccccc2)c2ccc(C)cc2)c2ccccc2)N2C(=NN(B2N1c1ccccc1)c1ccccc1)c1ccc(cc1)C)/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: 32.1139 ± 0.0013 Å
• b: 14.4081 ± 0.0007 Å
• c: 25.2549 ± 0.001 Å
• α: 90°
• β: 109.612 ± 0.002°
• γ: 90°
• Cell volume: 11007.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1743
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2385
• Weighted residual factors for all reflections included in the refinement: 0.2649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No