Information card for entry 4037936

Structure parameters

• Formula: C30 H22 N6
• Calculated formula: C30 H22 N6
• SMILES: c12ccc(N=C3CCC(=N3)N=c3ccc(=C(c4nc(=C1c1ccccc1)cc4)c1ccccc1)[nH]3)[nH]2
• 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: 7.1923 ± 0.0002 Å
• b: 12.3366 ± 0.0004 Å
• c: 12.7515 ± 0.0003 Å
• α: 89.057 ± 0.002°
• β: 88.165 ± 0.002°
• γ: 83.635 ± 0.002°
• Cell volume: 1123.78 ± 0.05 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: 0.0563
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No