Information card for entry 4346312

Structure parameters

• Formula: C75 H87 B3 N12 Na O6
• Calculated formula: C75 H87 B3 N12 Na O6
• SMILES: [B]123N(N=C(c4ccc(cc4)C)N1N(c1ccccc1)c1ccccc1N3N1B(N3B(N2c2ccccc2)N(c2ccccc2)N=C3c2ccc(C)cc2)N(c2ccccc2)N=C1c1ccc(cc1)C)c1ccccc1.CCCCCC.[Na]123([O](CC[O]1C)C)([O](C)CC[O]3C)[O](C)CC[O]2C
• 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: 13.1785 ± 0.0006 Å
• b: 21.1594 ± 0.0009 Å
• c: 26.1619 ± 0.001 Å
• α: 90°
• β: 94.1169 ± 0.0013°
• γ: 90°
• Cell volume: 7276.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1246
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No