Information card for entry 1547762

Structure parameters

• Formula: C46 H28 N3 O6 Re
• Calculated formula: C46 H28 N3 O6 Re
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[n]3c4=C(c5c6c(c7c(c(ccc7)C(=c7ccc(=C(c3cc4)c3ccc(cc3)N(=O)=O)n17)c1ccc(C)cc1)[o]26)ccc5)c1ccc(C)cc1
• 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: 10.5547 ± 0.0013 Å
• b: 13.5822 ± 0.0019 Å
• c: 17.121 ± 0.003 Å
• α: 107.906 ± 0.005°
• β: 102.148 ± 0.005°
• γ: 104.773 ± 0.004°
• Cell volume: 2144.2 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No