Information card for entry 7115299

Structure parameters

• Chemical name: 5,15-Diazatetrabenzo-10,20-bis(3,5-tert-butylphenyl)-porhyrin
• Formula: C62 H60 N6
• Calculated formula: C62 H60 N6
• SMILES: c12=Nc3nc(=C(c4c5c(c([nH]4)N=c4c6ccccc6c(n4)C(=c(c4c1cccc4)[nH]2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cccc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1c3cccc1
• Title of publication: Between porphyrins and phthalocyanines: 10,20-diaryl-5,15-tetrabenzodiazaporphyrins
• Authors of publication: D. S. Andrianov; V. B. Rybakov; A. V. Cheprakov
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7953
• a: 9.1332 ± 0.0015 Å
• b: 11.8576 ± 0.0018 Å
• c: 13.566 ± 0.002 Å
• α: 84.777 ± 0.012°
• β: 83.98 ± 0.013°
• γ: 72.609 ± 0.012°
• Cell volume: 1391.5 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No