Information card for entry 7043797

Structure parameters

• Formula: C39 H58 B2 N4
• Calculated formula: C39 H58 B2 N4
• SMILES: B1(C2CCCC1CCC2)N(C1=[N]([B]2(/C(N1C(C)C)=N\c1c(cccc1C)C)C1CCCC2CCC1)c1ccc(cc1)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: 13.906 ± 0.003 Å
• b: 11.69 ± 0.003 Å
• c: 21.696 ± 0.003 Å
• α: 90°
• β: 92.946 ± 0.004°
• γ: 90°
• Cell volume: 3522.3 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No