Information card for entry 7043801

Structure parameters

• Formula: C55 H92 B2 N4 O
• Calculated formula: C49 H78 B2 N4 O
• SMILES: C1(=[N](c2ccc(cc2)C(C)(C)C)[B](/C(=N\c2ccc(cc2)OC)N1C(C)C)(C1CCCCC1)C1CCCCC1)N(C(C)C)B(C1CCCCC1)C1CCCCC1
• Title of publication: Insertion reactions of small unsaturated molecules in the N‒B bonds of boron guanidinates
• Authors of publication: Ramos, Alberto; Antiñolo, Antonio; Carrillo-Hermosilla, Fernando; Fernández-Galán, Rafael; Montero-Rama, María del Pilar; Villaseñor, Elena; Rodríguez-Diéguez, Antonio; García-Vivó, Daniel
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.4481 ± 0.0018 Å
• b: 14.078 ± 0.002 Å
• c: 16.683 ± 0.002 Å
• α: 69.089 ± 0.003°
• β: 85.835 ± 0.003°
• γ: 75.449 ± 0.004°
• Cell volume: 2430.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No