Information card for entry 7043798

Structure parameters

• Formula: C36 H56 B N3 O
• Calculated formula: C36 H56 B N3 O
• SMILES: [C@@H]1(c2ccccc2)N(C(=[N](c2ccc(cc2)C(C)(C)C)[B](C2CCCCC2)(C2CCCCC2)O1)NC(C)C)C(C)C
• 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: 16.181 ± 0.004 Å
• b: 16.181 ± 0.003 Å
• c: 12.989 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3400.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No