Information card for entry 1545670

Structure parameters

• Formula: C35 H26 N4 O3 Pd
• Calculated formula: C35 H26 N4 O3 Pd
• SMILES: c12cccc3c4cccc5C(c6ccccc6)=c6ccc7=Cc8ccc(=C1c1ccccc1)[n]8[Pd]([n]45)([n]23)n67.O.C(=O)(C)[O-]
• Title of publication: Syntheses of Bipyricorroles and Their Meso‒Meso Coupled Dimers
• Authors of publication: Adinarayana, B.; Thomas, Ajesh P.; Satha, Pardhasaradhi; Srinivasan, A.
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 8.9811 ± 0.0001 Å
• b: 11.1167 ± 0.0001 Å
• c: 27.2624 ± 0.0003 Å
• α: 90°
• β: 99.056 ± 0.001°
• γ: 90°
• Cell volume: 2687.95 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0768
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No