Information card for entry 2022073

Structure parameters

• Formula: C1.25 H3 O
• Calculated formula: C1.25 H3 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: 6.0867 ± 0.0001 Å
• b: 6.0867 ± 0.0001 Å
• c: 8.4958 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 314.752 ± 0.017 ų
• Cell temperature: 15 ± 1 K
• Ambient diffraction temperature: 15 ± 1 K
• Number of distinct elements: 3
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0106
• Residual factor for significantly intense reflections: 0.0106
• Weighted residual factors for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.0286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5258
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No