Information card for entry 4111005

Structure parameters

• Formula: C25 H36 B N2 P
• Calculated formula: C25 H36 B N2 P
• SMILES: [P]([BH3])(c1ccccc1)(c1ccccc1)C(=N\C1CCCCC1)/NC1CCCCC1
• Title of publication: A Conformational Study of Phospha(III)- and Phospha(V)-guanidine Compounds
• Authors of publication: Natalie E. Mansfield; Joanna Grundy; Martyn P. Coles; Anthony G. Avent; Peter B. Hitchcock
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13879 - 13893
• a: 9.1464 ± 0.0004 Å
• b: 15.3363 ± 0.0004 Å
• c: 17.7735 ± 0.0007 Å
• α: 90°
• β: 104.714 ± 0.002°
• γ: 90°
• Cell volume: 2411.36 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No