Information card for entry 4105446

Structure parameters

• Formula: C38 H66 N P3
• Calculated formula: C38 H66 N P3
• SMILES: P(N(P(C1CCCCC1)C1CCCCC1)C#CP(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1
• 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: 18.0863 ± 0.0005 Å
• b: 9.8117 ± 0.0003 Å
• c: 21.5144 ± 0.0007 Å
• α: 90°
• β: 95.016 ± 0.002°
• γ: 90°
• Cell volume: 3803.3 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No