Information card for entry 4032767

Structure parameters

• Chemical name: 8,12,13,17-tetraethyl-2,2-di(methoxycarbonyl)-7,18-dimethyl- 2,3-dihydro-21-carbaporphyrin
• Formula: C35 H41 N3 O4
• Calculated formula: C35 H41 N3 O4
• SMILES: C1C2=Cc3c(c(c(C=c4nc(C=c5c(c(c(=CC=1CC2(C(=O)OC)C(=O)OC)[nH]5)C)CC)c(CC)c4CC)[nH]3)CC)C
• 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: 12.093 ± 0.002 Å
• b: 12.1052 ± 0.0019 Å
• c: 12.739 ± 0.002 Å
• α: 66.264 ± 0.007°
• β: 71.517 ± 0.008°
• γ: 61.662 ± 0.007°
• Cell volume: 1484 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1258
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1872
• Weighted residual factors for all reflections included in the refinement: 0.2245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No