Information card for entry 7040404

Structure parameters

• Formula: C41 H71 B2 N3
• Calculated formula: C41 H71 B2 N3
• SMILES: [B]1([N](=C(N1c1ccc(cc1)C(C)(C)C)N(B(C1CCCCC1)C1CCCCC1)C(C)C)C(C)C)(C1CCCCC1)C1CCCCC1
• Title of publication: Dialkylboron guanidinates: syntheses, structures and carbodiimide de-insertion reactions.
• Authors of publication: Antiñolo, Antonio; Carrillo-Hermosilla, Fernando; Fernández-Galán, Rafael; Montero-Rama, María Pilar; Ramos, Alberto; Villaseñor, Elena; Rojas, Rene S.; Rodríguez-Diéguez, Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15350
• a: 11.0277 ± 0.0008 Å
• b: 27.932 ± 0.002 Å
• c: 12.749 ± 0.0007 Å
• α: 90°
• β: 101.522 ± 0.002°
• γ: 90°
• Cell volume: 3847.9 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1851
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No