Information card for entry 7033567

Structure parameters

• Formula: C17 H9 F5 N2 O2
• Calculated formula: C17 H9 F5 N2 O2
• SMILES: C(=O)c1ccc(C(c2ccc(C=O)[nH]2)c2c(c(c(c(c2F)F)F)F)F)[nH]1
• Title of publication: Towards dipyrrins: oxidation and metalation of acyclic and macrocyclic Schiff-base dipyrromethanes.
• Authors of publication: Pankhurst, James R.; Cadenbach, Thomas; Betz, Daniel; Finn, Colin; Love, Jason B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 5
• Pages of publication: 2066 - 2070
• a: 10.0877 ± 0.0008 Å
• b: 11.718 ± 0.0008 Å
• c: 13.6686 ± 0.001 Å
• α: 95.54 ± 0.006°
• β: 93.267 ± 0.006°
• γ: 95.334 ± 0.007°
• Cell volume: 1597.7 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1939
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No