Information card for entry 7713289

Structure parameters

• Formula: C34 H31 Cl2 O2 P2 Re
• Calculated formula: C34 H31 Cl2 O2 P2 Re
• SMILES: [Re]1(Cl)(Cl)([P](c2ccccc2)(c2ccccc2)C)(Oc2c(/C1=C/[P+](c1ccccc1)(c1ccccc1)C)cccc2)=O
• Title of publication: Radical metallacyclopropene: synthesis, structure and aromaticity
• Authors of publication: Bai, Wei; Li, Lei; Fu, Yukang; Tang, Junping; Zhao, Yue; Wang, Yilun; Yang, Li
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.5704 ± 0.0004 Å
• b: 11.4035 ± 0.0005 Å
• c: 13.9505 ± 0.0006 Å
• α: 107.372 ± 0.001°
• β: 92.398 ± 0.002°
• γ: 106.532 ± 0.002°
• Cell volume: 1523.69 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No