Information card for entry 4032500

Structure parameters

• Chemical name: 2,3,7,8,12,13,17,18-octaethyl-5,10,15-trinitroporphyrin
• Formula: C36 H43 N7 O6
• Calculated formula: C36 H43 N7 O6
• SMILES: c12=Cc3nc(=C(c4c(c(c(C(=c5c(c(c(n5)C(=c(c(c1CC)CC)[nH]2)N(=O)=O)CC)CC)N(=O)=O)[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: 8.6656 ± 0.0011 Å
• b: 13.9561 ± 0.0017 Å
• c: 27.365 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3309.5 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No