Information card for entry 4035108

Structure parameters

• Formula: C51 H42 N6 O4
• Calculated formula: C51 H42 N6 O4
• SMILES: c12c(N(CC(=O)OCC)CC(=O)OCC)nc(=C(c3ccc(C(=c4ccc(C(=c5ccc(=C1c1ccccc1)[nH]5)c1ccccc1)n4)c1ccccc1)[nH]3)c1ccccc1)n2
• Title of publication: An Alternate Route of Transforming meso-Tetraarylporphyrins to Porpholactams, and Their Conversion to Amine-Functionalized Imidazoloporphyrins.
• Authors of publication: Luciano, Michael P.; Akhigbe, Joshua; Ding, Jiaming; Thuita, Damaris; Hamchand, Randy; Zeller, Matthias; Brückner, Christian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9619 - 9630
• a: 10.9512 ± 0.0005 Å
• b: 11.7033 ± 0.0006 Å
• c: 17.3015 ± 0.0009 Å
• α: 78.412 ± 0.002°
• β: 74.5815 ± 0.0018°
• γ: 73.6581 ± 0.0018°
• Cell volume: 2032.14 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No