Information card for entry 4111002

Structure parameters

• Formula: C19 H37 N2 P S
• Calculated formula: C19 H37 N2 P S
• SMILES: S=P(C1CCCCC1)(C1CCCCC1)C(=N\C(C)C)\NC(C)C
• 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: 8.9912 ± 0.0003 Å
• b: 10.01 ± 0.0003 Å
• c: 12.4892 ± 0.0005 Å
• α: 77.228 ± 0.002°
• β: 77.769 ± 0.002°
• γ: 76.842 ± 0.002°
• Cell volume: 1051.9 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No