Information card for entry 4323741

Structure parameters

• Common name: Cu(II)tTEtTPP
• Chemical name: (2,3,12,13-Tetraethyl-5,10,15,20-tetraphenyl- porphyrinato)copper(II)
• Formula: C53 H46 Cl2 Cu N4
• Calculated formula: C53 H46 Cl2 Cu N4
• SMILES: [Cu]123n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c(c5CC)CC)c1ccccc1)cc2)c1ccccc1)c(CC)c3CC)c1ccccc1)cc6)c1ccccc1.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: 12.321 ± 0.003 Å
• b: 13.429 ± 0.004 Å
• c: 13.679 ± 0.004 Å
• α: 99.8 ± 0.02°
• β: 94.14 ± 0.02°
• γ: 105.83 ± 0.02°
• Cell volume: 2128.8 ± 1.1 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections: 0.1525
• Weighted residual factors for significantly intense reflections: 0.1385
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No