Information card for entry 4328584

Structure parameters

• Chemical name: nickel(II) 3,18-diphenyl-8,13-di-p-tolyl-20-thiaethyneporphyrin
• Formula: C45 H32 Cl2 N2 Ni S
• Calculated formula: C45 H32 Cl2 N2 Ni S
• Title of publication: Nickel(II) and Palladium(II) Thiaethyneporphyrins. Intramolecular Metal(II)-η2-CC Interaction inside a Porphyrinoid Frame
• Authors of publication: Elżbieta Nojman; Anna Berlicka; Ludmiła Szterenberg; Lechosław Latos-Grażyński
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3247 - 3260
• a: 8.47 ± 0.002 Å
• b: 24.6 ± 0.005 Å
• c: 16.7 ± 0.003 Å
• α: 90°
• β: 99.9 ± 0.03°
• γ: 90°
• Cell volume: 3427.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1345
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No