Information card for entry 4032499

Structure parameters

• Chemical name: 2,3,7,8,12,13,17,18-octaethyl-5,15-dinitroporphyrin
• Formula: C36 H44 N6 O4
• Calculated formula: C36 H44 N6 O4
• SMILES: c12=Cc3nc(=C(c4c(c(c(C=c5c(c(c(n5)C(=c(c(c1CC)CC)[nH]2)N(=O)=O)CC)CC)[nH]4)CC)CC)N(=O)=O)c(c3CC)CC
• Title of publication: Synthesis of a Family of Highly Substituted Porphyrin Thioethers via Nitro Displacement in 2,3,7,8,12,13,17,18-Octaethyl-5,10,15,20-tetranitroporphyrin.
• Authors of publication: Kielmann, Marc; Flanagan, Keith J.; Norvaiša, Karolis; Intrieri, Daniela; Senge, Mathias O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 10
• Pages of publication: 5122 - 5134
• a: 9.6015 ± 0.0005 Å
• b: 13.6688 ± 0.0008 Å
• c: 13.7637 ± 0.0008 Å
• α: 101.568 ± 0.003°
• β: 106.044 ± 0.002°
• γ: 104.705 ± 0.002°
• Cell volume: 1606.37 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No