Information card for entry 7129336

Structure parameters

• Formula: C41 H38 Cl7 O P2 Re
• Calculated formula: C41 H38 Cl7 O P2 Re
• SMILES: [Re]123(Cl)(Cl)(Cl)([P](c4ccccc4)(C)c4ccccc4)[O]=[CH]3c3c4c(C=2C1[P+](C)(c1ccccc1)c1ccccc1)cccc4ccc3.ClCCl.ClCCl
• Title of publication: Metalla-phenalene complexes: synthesis, structure and aromaticity
• Authors of publication: Sun, Yue; Zhou, Yan; Bai, Wei; Yang, Li; Wang, Yilun
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 10.7012 ± 0.0011 Å
• b: 10.5762 ± 0.001 Å
• c: 36.545 ± 0.004 Å
• α: 90°
• β: 94.488 ± 0.004°
• γ: 90°
• Cell volume: 4123.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.0658
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No