Information card for entry 7701255

Structure parameters

• Common name: 3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
• Formula: C6 H2 F6 N2 O2
• Calculated formula: C6 H2 F6 N2 O2
• Title of publication: CFA-15 - a perfluorinated metal-organic framework with linear 1-D Cu^II-chains containing accessible unsaturated, reactive metal centres.
• Authors of publication: Fritzsche, J.; Ettlinger, R.; Grzywa, M.; Jantz, S. G.; Kalytta-Mewes, A; Bunzen, H.; Höppe, H A; Volkmer, D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 40
• Pages of publication: 15236 - 15246
• a: 6.7891 ± 0.0004 Å
• b: 6.9057 ± 0.0003 Å
• c: 17.1652 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 804.76 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No