Information card for entry 7008885

Structure parameters

• Common name: Ni(II)TnBuOEP
• Chemical name: (5,10,15,20-Tetra(n-butyl)-2,3,7,8,12,13,17,18- octaethylporphyrinato)nickel(II)
• Formula: C52 H76 N4 Ni
• Calculated formula: C52 H76 N4 Ni
• Title of publication: Molecular structure of (5,10,15,20-tetrabutyl-2,3,7,8,12,13,17,18-octaethylporphyrinato)nickel(II)—correlation of nonplanarity with frontier orbital shifts †
• Authors of publication: Senge, Mathias O.; Renner, Mark W.; Kalisch, Werner W.; Fajer, Jack
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 3
• Pages of publication: 381
• a: 26.581 ± 0.011 Å
• b: 7.566 ± 0.002 Å
• c: 25.967 ± 0.012 Å
• α: 90°
• β: 119.62 ± 0.03°
• γ: 90°
• Cell volume: 4540 ± 3 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No