Information card for entry 4032765

Structure parameters

• Chemical name: (8,12,13,17-tetraethyl-2,3-di(methoxycarbonyl)-7,18,21-trimethyl- 21-carbaporphyrinato)palladium(II)
• Formula: C36 H39 N3 O4 Pd
• Calculated formula: C36 H39 N3 O4 Pd
• SMILES: CC12[Pd]34n5c6=Cc7[n]3c(=CC2=C(C(=C1C=c1[n]4c(C=c5c(c6CC)CC)c(CC)c1C)C(=O)OC)C(=O)OC)c(C)c7CC
• 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: 9.289 ± 0.0011 Å
• b: 11.9696 ± 0.0013 Å
• c: 14.6981 ± 0.0014 Å
• α: 98.622 ± 0.004°
• β: 98.649 ± 0.005°
• γ: 98.902 ± 0.007°
• Cell volume: 1570.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No