Information card for entry 4037930

Structure parameters

• Formula: C34 H22 N6
• Calculated formula: C34 H22 N6
• SMILES: c12=Nc3nc(=Nc4ccc(C(=c5ccc(n5)C(=c(cc1)[nH]2)c1ccccc1)c1ccccc1)[nH]4)c1c3cccc1
• Title of publication: Rational Synthesis of 5,10-Diazaporphyrins via Nucleophilic Substitution Reactions of α,α'-Dibromotripyrrin and Dihydrogenation to Give 5,10-Diazachlorins.
• Authors of publication: Umetani, Masataka; Kim, Gakhyun; Tanaka, Takayuki; Kim, Dongho; Osuka, Atsuhiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 7.2002 ± 0.0013 Å
• b: 12.128 ± 0.003 Å
• c: 14.45 ± 0.003 Å
• α: 83.283 ± 0.014°
• β: 85.532 ± 0.008°
• γ: 84.093 ± 0.013°
• Cell volume: 1243.7 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No