Information card for entry 4323730

Structure parameters

• Common name: DEtTPP
• Chemical name: 2,3-Diethyl-5,10,15,20-tetraphenylporphyrin
• Formula: C48 H38 N4
• Calculated formula: C48 H38 N4
• SMILES: [nH]1c2=C(c3nc(=C(c4[nH]c(C(=c5nc(C(=c1c(c2CC)CC)c1ccccc1)cc5)c1ccccc1)cc4)c1ccccc1)cc3)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: 18.333 ± 0.012 Å
• b: 20.664 ± 0.014 Å
• c: 10.18 ± 0.006 Å
• α: 90°
• β: 109.65 ± 0.05°
• γ: 90°
• Cell volume: 3632 ± 4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections: 0.1598
• Weighted residual factors for significantly intense reflections: 0.1374
• Goodness-of-fit parameter for all reflections: 0.792
• Goodness-of-fit parameter for significantly intense reflections: 0.753
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No