Information card for entry 4323736

Structure parameters

• Common name: Ni(II)cTEtTPP
• Chemical name: (2,3,7,8-Tetraethyl-5,10,15,20-tetraphenylpoprhyrinato)nickel(II)
• Formula: C52 H44 N4 Ni
• Calculated formula: C52 H44 N4 Ni
• SMILES: [Ni]123n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c(c5CC)CC)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)c(CC)c6CC)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: 10.602 ± 0.005 Å
• b: 13.112 ± 0.007 Å
• c: 16.085 ± 0.011 Å
• α: 113.53 ± 0.04°
• β: 92.84 ± 0.06°
• γ: 99.34 ± 0.04°
• Cell volume: 2007 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1047
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections: 0.1964
• Weighted residual factors for significantly intense reflections: 0.1455
• Goodness-of-fit parameter for all reflections: 0.776
• Goodness-of-fit parameter for significantly intense reflections: 0.736
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No