Information card for entry 2300730

Structure parameters

• Formula: C8 H11 F2 N3 O
• Calculated formula: C8 H11 F2 N3 O
• Title of publication: Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in <i>Olex2</i>.
• Authors of publication: Kleemiss, Florian; Peyerimhoff, Norbert; Bodensteiner, Michael
• Journal of publication: Journal of applied crystallography
• Year of publication: 2024
• Journal volume: 57
• Journal issue: Pt 1
• Pages of publication: 161 - 174
• a: 15.0815 ± 0.0004 Å
• b: 24.6147 ± 0.0006 Å
• c: 5.0146 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1861.55 ± 0.08 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9488
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No