Information card for entry 4323733

Structure parameters

• Common name: Zn(II)DEtTPP(b-pic)
• Chemical name: (3-Picoline)(2,3-Diethyl-5,10,15,20-tetraphenyl- porphyrinato)zinc(II)
• Formula: C54 H43 N5 Zn
• Calculated formula: C54 H43 N5 Zn
• SMILES: [Zn]123([n]4cc(ccc4)C)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(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: 10.033 ± 0.002 Å
• b: 16.124 ± 0.004 Å
• c: 16.447 ± 0.005 Å
• α: 60.94 ± 0.02°
• β: 83.16 ± 0.02°
• γ: 85.73 ± 0.02°
• Cell volume: 2308.7 ± 1.1 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: 0.0974
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections: 0.257
• Weighted residual factors for significantly intense reflections: 0.2024
• Goodness-of-fit parameter for all reflections: 0.819
• Goodness-of-fit parameter for significantly intense reflections: 0.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No