Information card for entry 7127800

Structure parameters

• Formula: C36 H34 Cl3 O P2 Re
• Calculated formula: C36 H34 Cl3 O P2 Re
• SMILES: [Re]12([O]=C(c3c(C2=[CH]1[P+](C)(c1ccccc1)c1ccccc1)cccc3)C)(Cl)(Cl)(Cl)[P](c1ccccc1)(c1ccccc1)C
• Title of publication: One-pot syntheses of rhena-2-benzopyrylium complexes with a fused metallacyclopropene unit.
• Authors of publication: Bao, Xiao; Li, Yang; Bai, Wei; Zhou, Yan; Wang, Yilun; Sun, Yue; Jiang, Jingyang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 13
• Pages of publication: 1643 - 1646
• a: 17.1481 ± 0.0006 Å
• b: 11.9633 ± 0.0007 Å
• c: 17.0822 ± 0.0006 Å
• α: 90°
• β: 108.29 ± 0.004°
• γ: 90°
• Cell volume: 3327.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0693
• 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