Information card for entry 4323732

Structure parameters

• Common name: Cu(II)DiEt-TPP
• Chemical name: (2,3-Diethyl-5,10,15,20-tetraphenylporphyrinato)copper(II)
• Formula: C48 H36 Cu N4
• Calculated formula: C48 H36 Cu N4
• SMILES: [Cu]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: 13.658 ± 0.004 Å
• b: 14.279 ± 0.004 Å
• c: 18.569 ± 0.005 Å
• α: 92.68 ± 0.02°
• β: 97.72 ± 0.02°
• γ: 93.52 ± 0.02°
• Cell volume: 3576.2 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections: 0.1377
• Weighted residual factors for significantly intense reflections: 0.121
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No