Information card for entry 7131613

Structure parameters

• Formula: C91 H64 Cl2 N8 O2
• Calculated formula: C91 H64 Cl2 N8 O2
• SMILES: c12=C3c4ccc(C5=c6ccc(n6)C(=c6ccc(=C(c(n2)cc1)c1ccccc1c1ccc(cc1)c1cccc(c2cccc(c7ccc(cc7)c7ccccc57)n2)n1)[nH]6)c1c(c2ccc(c5cccc(c6cccc(c7ccc(c8c3cccc8)cc7)n6)n5)cc2)cccc1)[nH]4.CO.CO.C(Cl)Cl
• Title of publication: Remote template effect in the synthesis of bipyridine-strapped porphyrins.
• Authors of publication: Berthe, Mathilde; Kagawa, Yoshiyuki; Riquet, Axel; Hayashi, Takashi; Weiss, Jean; Wytko, Jennifer A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 44
• Pages of publication: 6718 - 6721
• a: 13.281 ± 0.0005 Å
• b: 13.2984 ± 0.0005 Å
• c: 20.8307 ± 0.0008 Å
• α: 80.431 ± 0.003°
• β: 89.27 ± 0.002°
• γ: 79.49 ± 0.002°
• Cell volume: 3566.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1651
• Residual factor for significantly intense reflections: 0.131
• Weighted residual factors for significantly intense reflections: 0.3423
• Weighted residual factors for all reflections included in the refinement: 0.3752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.368
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No