Information card for entry 4323744

Structure parameters

• Common name: Ni(II)HEt-TPP
• Chemical name: (2,3,7,8,12,13-Hexaethyl-5,10,15,20-tetraphenylporphyrinato)nickel(II)
• Formula: C56 H52 N4 Ni
• Calculated formula: C56 H52 N4 Ni
• SMILES: [Ni]123n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c(c5CC)CC)c1ccccc1)c(CC)c2CC)c1ccccc1)c(CC)c3CC)c1ccccc1)cc6)c1ccccc1
• Title of publication: Synthesis and Structural Characterization of Nonplanar Tetraphenylporphyrins and Their Metal Complexes with Graded Degrees of β-Ethyl Substitution
• Authors of publication: Mathias O. Senge; Werner W. Kalisch
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 6103 - 6116
• a: 12.735 ± 0.003 Å
• b: 12.915 ± 0.003 Å
• c: 14.007 ± 0.003 Å
• α: 78.37 ± 0.02°
• β: 68.89 ± 0.02°
• γ: 83.84 ± 0.02°
• Cell volume: 2103.5 ± 0.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections: 0.2014
• Weighted residual factors for significantly intense reflections: 0.1724
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No