Information card for entry 2022062

Structure parameters

• Formula: C15 H26.269 N3 O7.634
• Calculated formula: C15 H26.2688 N3 O7.63441
• 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: 8.121 ± 0.004 Å
• b: 9.299 ± 0.006 Å
• c: 12.532 ± 0.005 Å
• α: 90°
• β: 91.21 ± 0.02°
• γ: 90°
• Cell volume: 946.2 ± 0.9 ų
• Cell temperature: 9 ± 2 K
• Ambient diffraction temperature: 9 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0106
• Residual factor for significantly intense reflections: 0.0106
• Weighted residual factors for significantly intense reflections: 0.0241
• Weighted residual factors for all reflections included in the refinement: 0.0241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2979
• Diffraction radiation wavelength: 0.5 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No