Information card for entry 2022063

Structure parameters

• Formula: C17 H30 F N3 O9
• Calculated formula: C17 H30 F N3 O9
• SMILES: Fc1cc2c(n(C3CC3)cc(C(=O)[O-])c2=O)cc1N1CC[NH2+]CC1.O.O.O.O.O.O
• Title of publication: TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
• Authors of publication: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 9.507 ± 0.0001 Å
• b: 9.9649 ± 0.0001 Å
• c: 11.0233 ± 0.0001 Å
• α: 94.182 ± 0.001°
• β: 100.118 ± 0.001°
• γ: 91.432 ± 0.001°
• Cell volume: 1024.57 ± 0.018 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0293
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No