Information card for entry 4032497

Structure parameters

• Chemical name: [2,3,7,8,12,13,17,18-octaethyl-5,10-dinitroporphyrinato] nickel(II)
• Formula: C36 H42 N6 Ni O4
• Calculated formula: C36 H42 N6 Ni O4
• SMILES: c12=Cc3c(c(c4C=c5c(c(c6C(=c7c(c(c8=C(c(c(c1CC)CC)[n]2[Ni](n78)([n]56)n34)N(=O)=O)CC)CC)N(=O)=O)CC)CC)CC)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: 9.5646 ± 0.0004 Å
• b: 23.0982 ± 0.0009 Å
• c: 14.9997 ± 0.0006 Å
• α: 90°
• β: 93.453 ± 0.002°
• γ: 90°
• Cell volume: 3307.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No