Information card for entry 4032764

Structure parameters

• Chemical name: 8,12,13,17-tetraethyl-2,3-di(methoxycarbonyl)-7,18-dimethyl- 21-carbaporphyrin
• Formula: C35 H39 N3 O4
• Calculated formula: C35 H39 N3 O4
• SMILES: C1C2C(=C(C(=O)OC)C=1C=c1[nH]c(=Cc3nc(c(c3CC)CC)=Cc3[nH]c(C=2)c(c3CC)C)c(c1C)CC)C(=O)OC
• Title of publication: Synthesis and Properties of Carbaporphyrin and Carbachlorin Dimethyl Esters Derived from Cyclopentanedialdehydes.
• Authors of publication: Sahota, Navneet; Ferrence, Gregory M.; Lash, Timothy D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9715 - 9730
• a: 13.22 ± 0.012 Å
• b: 14.636 ± 0.012 Å
• c: 14.987 ± 0.014 Å
• α: 90°
• β: 91.27 ± 0.03°
• γ: 90°
• Cell volume: 2899 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No