Information card for entry 1563801

Structure parameters

• Formula: C23 H38 N P
• Calculated formula: C23 H38 N P
• SMILES: P(c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)=C=NC(C)(C)C
• Title of publication: On 1,3-Phosphaazaallenes and their Diverse Reactivity
• Authors of publication: Fischer, Malte; Hering-Junghans, Christian
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 11.8225 ± 0.0005 Å
• b: 9.7226 ± 0.0004 Å
• c: 20.8398 ± 0.0008 Å
• α: 90°
• β: 101.343 ± 0.0017°
• γ: 90°
• Cell volume: 2348.65 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1018
• 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