Information card for entry 4107761

Structure parameters

• Common name: palladium vacataporphyrin
• Formula: C47 H36 Cl3 N3 Pd
• Calculated formula: C47 H36 Cl3 N3 Pd
• SMILES: [Pd]12(Cl)[n]3c4C(=CC=CC=C(c5[n]2c(=C(c2n1c(C(=c3cc4)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc5)c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Palladium Vacataporphyrin Reveals Conformational Rearrangements Involving Hückel and Möbius Macrocyclic Topologies
• Authors of publication: Ewa Pacholska-Dudziak; Janusz Skonieczny; Miłosz Pawlicki; Ludmiła Szterenberg; Zbigniew Ciunik; Lechosław Latos-Grażyński
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6182 - 6195
• a: 13.9744 ± 0.0006 Å
• b: 23.6761 ± 0.0009 Å
• c: 11.94 ± 0.0006 Å
• α: 90°
• β: 106.885 ± 0.004°
• γ: 90°
• Cell volume: 3780.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No