Information card for entry 1573084

Structure parameters

• Formula: C57 H78 N4 O P2
• Calculated formula: C57 H78 N4 O P2
• SMILES: P(=P/C(=O)C=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)\C=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Diphosphaenones: beyond the phosphorus analogue of enones.
• Authors of publication: Lin, Jieli; Liu, Shihua; Zheng, Shunlin; Grützmacher, Hansjörg; Su, Cheng-Yong; Li, Zhongshu
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 47
• Pages of publication: 20030 - 20038
• a: 27.9576 ± 0.0001 Å
• b: 27.9576 ± 0.0001 Å
• c: 15.5123 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12124.8 ± 0.1 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No