Information card for entry 4346314

Structure parameters

• Formula: C70 H71 B3 N12 Na O5
• Calculated formula: C70 H71 B3 N12 Na O5
• SMILES: [B]12([N](c3ccccc3)=NC(=NN1c1ccccc1)c1ccc(cc1)C)N1C(=NN(c3ccccc3)B1N(B1N(c3ccccc3)N(c3ccccc3)[N](=C(c3ccc(cc3)C)N21)[Na]1234[O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5)c1ccccc1)c1ccc(cc1)C
• 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: 11.8029 ± 0.0005 Å
• b: 22.3034 ± 0.0008 Å
• c: 25.794 ± 0.001 Å
• α: 97.5364 ± 0.0017°
• β: 100.896 ± 0.0018°
• γ: 94.8132 ± 0.0017°
• Cell volume: 6568.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1796
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.1965
• Weighted residual factors for all reflections included in the refinement: 0.246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No