Information card for entry 1547761

Structure parameters

• Formula: C46 H24 F5 O5 Re S
• Calculated formula: C46 H24 F5 N2 O3 Re S
• SMILES: [Re]12([S]3c4c5C(=c6[n]2c(C(=c2n1c(=C(c1c3c(c4ccc5)ccc1)c1ccc(cc1)C)cc2)c1c(F)c(F)c(c(c1F)F)F)cc6)c1ccc(cc1)C)(C#[O])(C#[O])C#[O]
• Title of publication: Hybrid Macrocycles of Subporphyrins and Triphyrins.
• Authors of publication: Kumar, Ankit; Rajeswara Rao, M.; Lee, Way-Zen; Ravikanth, Mangalampalli
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5924 - 5927
• a: 33.542 ± 0.003 Å
• b: 10.9252 ± 0.0009 Å
• c: 25.824 ± 0.002 Å
• α: 90°
• β: 124.876 ± 0.002°
• γ: 90°
• Cell volume: 7763.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No