Information card for entry 4323737

Structure parameters

• Common name: Cu(II)cTEtTPP
• Chemical name: (2,3,7,8-Tetraethyl-5,10,15,20-tetraphenyl- porphyrinato)copper(II)
• Formula: C52 H44 Cu N4
• Calculated formula: C52 H44 Cu N4
• SMILES: [Cu]123n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c(c5CC)CC)c1ccccc1)c(CC)c2CC)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: 10.471 ± 0.003 Å
• b: 13.201 ± 0.003 Å
• c: 16.211 ± 0.006 Å
• α: 113.74 ± 0.02°
• β: 92.77 ± 0.03°
• γ: 99 ± 0.02°
• Cell volume: 2010.5 ± 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: 0.1446
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections: 0.221
• Weighted residual factors for significantly intense reflections: 0.1713
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No