Information card for entry 4105442

Structure parameters

• Formula: C12 H23 N2 P
• Calculated formula: C12 H23 N2 P
• SMILES: N(P(C(C)(C)C)C(C)(C)C)C(=C\C#N)\C
• Title of publication: Remarkable Product Diversity in the "Self-Organized" Reaction of Deprotonated Acetonitrile with Chlorophosphines
• Authors of publication: Kirsten Spannhoff; Nadine Kuhl; Gerald Kehr; Roland Fröhlich; Gerhard Erker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17836 - 17842
• a: 10.9903 ± 0.0002 Å
• b: 12.2569 ± 0.0003 Å
• c: 10.5191 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1417 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No