Information card for entry 4023987

Structure parameters

• Chemical name: 5,15-Diallyl-10,20-ditolylporphyrin
• Formula: C40 H34 N4
• Calculated formula: C40 H34 N4
• SMILES: c12=C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C(c(n2)cc1)CC=C)[nH]4)c1ccc(cc1)C)CC=C)[nH]3)c1ccc(cc1)C
• Title of publication: Conversion of Ni(II)-Allylporphyrins to α,β-Unsaturated Formylporphyrins via a Nickel-Promoted Reaction
• Authors of publication: Sabine Horn; Natalia N. Sergeeva; Mathias O. Senge
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5414 - 5417
• a: 8.3762 ± 0.0011 Å
• b: 8.4699 ± 0.0011 Å
• c: 10.7986 ± 0.0014 Å
• α: 72.614 ± 0.002°
• β: 88.855 ± 0.003°
• γ: 87.956 ± 0.003°
• Cell volume: 730.61 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No