Information card for entry 1545671

Structure parameters

• Formula: C33 H21 Cl0 F6 N4 P Pd
• Calculated formula: C33 H21 F6 N4 P Pd
• SMILES: c12cccc3C(=c4ccc5=Cc6ccc7=C(c8cccc1[n]8[Pd]([n]23)(n45)[n]67)c1ccccc1)c1ccccc1.[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: 21.0949 ± 0.0015 Å
• b: 9.3501 ± 0.0006 Å
• c: 30.015 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5920.1 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.1176
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.23
• Weighted residual factors for all reflections included in the refinement: 0.2486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No