Information card for entry 4346310

Structure parameters

• Formula: C60 H51 B3 N12
• Calculated formula: C60 H51 B3 N12
• SMILES: N1(N=C(N=[N](c2ccccc2)[B]21N(c1ccccc1)B1N(N=C(N1B1N(N2c2ccccc2)C(=NN1c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C)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: 11.0453 ± 0.001 Å
• b: 19.3899 ± 0.0017 Å
• c: 22.94 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4913 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1183
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No