Information card for entry 4346313

Structure parameters

• Formula: C76 H83 B3 N12 Na O4
• Calculated formula: C76 H83 B3 N12 Na O4
• SMILES: [B]12(N(N=C(N=[N]1c1ccccc1)c1ccc(C)cc1)c1ccccc1)N(B(/N=C(\N=N\c1ccccc1)c1ccc(C)cc1)N(B1N(c3ccccc3)N=C(c3ccc(C)cc3)N21)c1ccccc1)c1ccccc1.C1CCC[O]1[Na]([O]1CCCC1)[O]1CCCC1.C1OCCC1
• 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: 11.1938 ± 0.0004 Å
• b: 20.4602 ± 0.0007 Å
• c: 31.0805 ± 0.0011 Å
• α: 90°
• β: 100.366 ± 0.002°
• γ: 90°
• Cell volume: 7002.1 ± 0.4 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: 0.0936
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No