Information card for entry 4323734

Structure parameters

• Common name: Zn(II)DiET-TPP(MeOH)
• Chemical name: (Methanol)(2,3-Diethyl-5,10,15,20-tetraphenylporphyrinato)zinc(II)
• Formula: C49 H40 N4 O Zn
• Calculated formula: C49 H39 N4 O Zn
• SMILES: [Zn]123(OC)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: 10.387 ± 0.004 Å
• b: 10.808 ± 0.005 Å
• c: 17.503 ± 0.012 Å
• α: 92.19 ± 0.05°
• β: 95.88 ± 0.04°
• γ: 97.81 ± 0.03°
• Cell volume: 1933.8 ± 1.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections: 0.2343
• Weighted residual factors for significantly intense reflections: 0.2082
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No