Information card for entry 4323746

Structure parameters

• Common name: Zn(II)HEtTPP(pyr)
• Chemical name: (Pyridine)(2,3,7,8,12,13-Hexaethyl-5,10,15,20- tetraphenylporphyrinato)zinc(II)
• Formula: C63 H61 Cl4 N5 Zn
• Calculated formula: C63 H61 Cl4 N5 Zn
• SMILES: [Zn]123([n]4ccccc4)[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(c5CC)CC)c1ccccc1)c(CC)c2CC)c1ccccc1)c(CC)c3CC)c1ccccc1)cc6)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• 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: 17.284 ± 0.005 Å
• b: 21.509 ± 0.006 Å
• c: 16.118 ± 0.004 Å
• α: 90°
• β: 111.55 ± 0.02°
• γ: 90°
• Cell volume: 5573 ± 3 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.0875
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No