Information card for entry 4304848

Structure parameters

• Formula: C30 H39 B Cl N2 P
• Calculated formula: C30 H39 B Cl N2 P
• SMILES: ClP1N(B(N1c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C
• Title of publication: In Search of the [PhB(μ-NtBu)2]2As. Radical: Experimental and Computational Investigations of the Redox Chemistry of Group 15 Bis-boraamidinates
• Authors of publication: Jari Konu; Heikki M. Tuononen; Tristram Chivers; Andrea M. Corrente; René T. Boeré; Tracey L. Roemmele
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3823 - 3831
• a: 15.876 ± 0.003 Å
• b: 12.416 ± 0.003 Å
• c: 15.917 ± 0.004 Å
• α: 90°
• β: 115.22 ± 0.03°
• γ: 90°
• Cell volume: 2838.4 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No