Information card for entry 1563802

Structure parameters

• Formula: C19 H30 N P
• Calculated formula: C19 H30 N P
• SMILES: c1(c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)PC#N
• 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: 6.0042 ± 0.0003 Å
• b: 15.3676 ± 0.0006 Å
• c: 19.9448 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1840.31 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No