Information card for entry 7710156

Structure parameters

• Formula: C52 H55 N2 P
• Calculated formula: C52 H55 N2 P
• SMILES: P(C1=N(=C(N(/C1=C\c1ccccc1)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: 10.508 ± 0.0007 Å
• b: 10.6031 ± 0.0006 Å
• c: 20.82 ± 0.0014 Å
• α: 75.72 ± 0.006°
• β: 87.335 ± 0.005°
• γ: 70.184 ± 0.006°
• Cell volume: 2113.2 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No