Information card for entry 2223404

Structure parameters

• Chemical name: 1,10-Phenanthrolinium 2,3,4,5,6-pentafluorobenzoate‒2,3,4,5,6-pentafluorobenzoic acid (1/2)
• Formula: C33 H11 F15 N2 O6
• Calculated formula: C33 H11 F15 N2 O6
• SMILES: c1ccc2c(c3c(cc2)cccn3)[nH+]1.C(=O)(c1c(c(c(c(c1F)F)F)F)F)[O-].C(=O)(c1c(c(c(c(c1F)F)F)F)F)O.C(=O)(c1c(c(c(c(c1F)F)F)F)F)O
• Title of publication: 1,10-Phenanthrolinium 2,3,4,5,6-pentafluorobenzoate‒2,3,4,5,6-pentafluorobenzoic acid (1/2)
• Authors of publication: Zhang, Xiangdong; Men, Yanmei; Yan, Xianghua; Ge, Chunhua; Kong, Yuxia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2535
• a: 9.288 ± 0.002 Å
• b: 11.099 ± 0.003 Å
• c: 15.723 ± 0.006 Å
• α: 75.93 ± 0.03°
• β: 79.45 ± 0.02°
• γ: 87.14 ± 0.02°
• Cell volume: 1545.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2567
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes