Information card for entry 4037932

Structure parameters

• Formula: C34 H28 N6 S2
• Calculated formula: C34 H28 N6 S2
• SMILES: N1=c2[nH]c(=C(c3nc(=C(c4ccccc4)c4[nH]c(N=c5nc1c(c5SCC)SCC)cc4)cc3)c1ccccc1)cc2
• 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: 11.8237 ± 0.0003 Å
• b: 7.5942 ± 0.0001 Å
• c: 31.358 ± 0.0007 Å
• α: 90°
• β: 98.836 ± 0.002°
• γ: 90°
• Cell volume: 2782.27 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No