Information card for entry 4111001

Structure parameters

• Common name: [SePPh2C(NHC6H11)(NC6H11)]
• Formula: C25 H33 N2 P Se
• Calculated formula: C25 H33 N2 P Se
• SMILES: [Se]=P(/C(=N\C1CCCCC1)NC1CCCCC1)(c1ccccc1)c1ccccc1
• 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: 8.8687 ± 0.0001 Å
• b: 9.6892 ± 0.0001 Å
• c: 14.991 ± 0.0002 Å
• α: 82.172 ± 0.001°
• β: 82.934 ± 0.001°
• γ: 69.345 ± 0.001°
• Cell volume: 1190.24 ± 0.03 ų
• Cell temperature: 223 ± 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: 0.0298
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0585
• 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