Information card for entry 4037933

Structure parameters

• Formula: C30 H20 N6
• Calculated formula: C30 H20 N6
• SMILES: c12=Nc3ccc(C(=c4ccc(n4)C(=c4ccc(=Nc(n2)cc1)[nH]4)c1ccccc1)c1ccccc1)[nH]3
• 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: 7.1722 ± 0.0001 Å
• b: 12.1545 ± 0.0002 Å
• c: 12.7903 ± 0.0002 Å
• α: 88.7385 ± 0.0015°
• β: 88.2632 ± 0.0014°
• γ: 85.3929 ± 0.0014°
• Cell volume: 1110.66 ± 0.03 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: 0.0425
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No