Information card for entry 4514344

Structure parameters

• Formula: C31 H50 B N2 P Ru
• Calculated formula: C31 H50 B N2 P Ru
• SMILES: [Ru]123467([P](C8C[CH]1=[CH]3C2C8)(C1CCCCC1)C1CCCCC1)[NH]1C4[c]27cccc[c]62B1N(C(C)C)C(C)C
• Title of publication: Mechanistic Studies on the Catalytic Synthesis of BN Heterocycles (1H-2,1-Benzazaboroles) at Ruthenium
• Authors of publication: Beguerie, Marion; Dinoi, Chiara; del Rosal, Iker; Faradji, Charly; Alcaraz, Gilles; Vendier, Laure; Sabo-Etienne, Sylviane
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 939
• a: 9.9745 ± 0.0006 Å
• b: 14.6282 ± 0.0009 Å
• c: 21.2096 ± 0.0013 Å
• α: 103.406 ± 0.002°
• β: 99.818 ± 0.002°
• γ: 90.008 ± 0.002°
• Cell volume: 2963.7 ± 0.3 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: 0.0579
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No