Information card for entry 1545669

Structure parameters

• Formula: C33 H21 F6 N4 Ni P
• Calculated formula: C33 H21 F6 N4 Ni P
• SMILES: c12cccc3C(=c4ccc5=Cc6ccc7=C(c8cccc1[n]8[Ni](n45)([n]23)[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: 21.052 ± 0.006 Å
• b: 9.434 ± 0.003 Å
• c: 29.833 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5925 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.1365
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.2696
• Weighted residual factors for all reflections included in the refinement: 0.2927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No