Information card for entry 4032498

Structure parameters

• Chemical name: 2,3,7,8,12,13,17,18-octaethyl-5,20-dinitroporphyrin
• Formula: C36 H44 N6 O4
• Calculated formula: C36 H44 N6 O4
• SMILES: c12=C(c3nc(=Cc4c(c(c(C=c5c(c(c(n5)C(=c(c(c1CC)CC)[nH]2)N(=O)=O)CC)CC)[nH]4)CC)CC)c(c3CC)CC)N(=O)=O
• 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: 12.7085 ± 0.0006 Å
• b: 10.9353 ± 0.0005 Å
• c: 23.2462 ± 0.0011 Å
• α: 90°
• β: 92.6748 ± 0.0015°
• γ: 90°
• Cell volume: 3227 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No