Information card for entry 4068228

Structure parameters

• Formula: C41 H33 I P2
• Calculated formula: C41 H33 I P2
• SMILES: [I-].[P+](C1=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=C1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 1,3-Diphosphorus Ylide Cyclopentadienylium Salts: Synthesis, Structures, and Application in Coupling Reactions
• Authors of publication: Xu, Chen; Wang, Zhi-Qiang; Li, Zhen; Wang, Wei-Zhou; Hao, Xin-Qi; Fu, Wei-Jun; Gong, Jun-Fang; Ji, Bao-Ming; Song, Mao-Ping
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 798
• a: 9.639 ± 0.01 Å
• b: 10.843 ± 0.012 Å
• c: 16.575 ± 0.018 Å
• α: 102.184 ± 0.016°
• β: 101.811 ± 0.017°
• γ: 94.941 ± 0.017°
• Cell volume: 1642 ± 3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.1309
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No