Information card for entry 7710159

Structure parameters

• Formula: C46 H51 N2 P
• Calculated formula: C46 H51 N2 P
• SMILES: P(C1=N(=C(N(C1=C)c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1
• Title of publication: Crystalline phosphino-functionalized mesoionic olefins (p-MIOs)
• Authors of publication: Merschel, Arne; Vishnevskiy, Yury V.; Neumann, Beate; Stammler, Georg; Ghadwal, Rajendra S.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 20.2225 ± 0.0004 Å
• b: 18.7068 ± 0.0004 Å
• c: 20.302 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7680.2 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No