Information card for entry 1545672

Structure parameters

• Formula: C66 H40 F12 N8 P2 Pd2
• Calculated formula: C66 H40 F12 N8 P2 Pd2
• SMILES: c12cccc3C(=c4ccc5=C(c6ccc7=C(c8cccc1[n]8[Pd](n45)([n]23)[n]67)c1ccccc1)C1=c2ccc3=C(c4cccc5c6cccc7C(=c8ccc1[n]8[Pd]([n]45)(n23)[n]67)c1ccccc1)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 15.541 ± 0.005 Å
• b: 30.436 ± 0.005 Å
• c: 12.894 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.353 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6018 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.1753
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No