Information card for entry 4323731

Structure parameters

• Common name: Ni(II)DEtTPP
• Chemical name: (2,3-Diethyl-5,10,15,20-tetraphenylporphyrinato)nickel(II)
• Formula: C48 H36 N4 Ni
• Calculated formula: C48 H16 N4 Ni
• SMILES: [Ni]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(c5CC)CC)c1ccccc1)cc2)c1ccccc1)cc3)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: 14.198 ± 0.009 Å
• b: 8.385 ± 0.006 Å
• c: 29.227 ± 0.009 Å
• α: 90°
• β: 90.72 ± 0.04°
• γ: 90°
• Cell volume: 3479 ± 3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• 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: 0.1275
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for all reflections: 0.2452
• Weighted residual factors for significantly intense reflections: 0.2124
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No