Information card for entry 4323745

Structure parameters

• Common name: Cu(II)HEt-TPP
• Chemical name: (2,3,7,8,12,13-Hexaethyl-5,10,15,20-tetraphenylporphyrinato)copper(II)
• Formula: C56 H52 Cu N4
• Calculated formula: C56 H52 Cu N4
• SMILES: [Cu]123[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
• 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: 12.826 ± 0.007 Å
• b: 12.92 ± 0.007 Å
• c: 14.207 ± 0.007 Å
• α: 78.98 ± 0.04°
• β: 69.02 ± 0.04°
• γ: 84.49 ± 0.05°
• Cell volume: 2157 ± 2 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: 0.146
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.1797
• Weighted residual factors for significantly intense reflections: 0.1296
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No