Information card for entry 4037931

Structure parameters

• Formula: C38 H30 N6 O2 Zn
• Calculated formula: C38 H30 N6 O2 Zn
• SMILES: [n]12c3N=c4n5c(=Nc6[n]7c(=C(c8n(c(C(=c1cc3)c1ccccc1)cc8)[Zn]257[OH2])c1ccccc1)cc6)c1c4cccc1.C1CCCO1
• 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: 16.563 ± 0.005 Å
• b: 9.251 ± 0.002 Å
• c: 19.834 ± 0.005 Å
• α: 90°
• β: 93.794 ± 0.009°
• γ: 90°
• Cell volume: 3032.4 ± 1.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No