Information card for entry 4035416

Structure parameters

• Formula: C90 H60 N6 O6 Re2
• Calculated formula: C45 H30 N3 O3 Re
• SMILES: [Re]12([n]3c4ccc3C(=C(c3ccc(C)cc3)c3[n]2c(=C(c2ccccc2)c2n1c(C=4c1ccccc1)cc2)cc3)c1ccc(cc1)C)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis of meso-Tetraaryl Triphyrins(2.1.1).
• Authors of publication: Panda, Kamakshya Nath; Thorat, Kishor G.; Ravikanth, Mangalampalli
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12945 - 12950
• a: 15.6837 ± 0.0004 Å
• b: 15.8931 ± 0.0004 Å
• c: 16.911 ± 0.0005 Å
• α: 82.049 ± 0.002°
• β: 83.907 ± 0.002°
• γ: 78.263 ± 0.002°
• Cell volume: 4074.22 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0831
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No