Information card for entry 2300732

Structure parameters

• Formula: C4 H12 Ca O10
• Calculated formula: C4 H12 Ca O10
• 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: 9.1718 ± 0.0004 Å
• b: 9.5882 ± 0.0003 Å
• c: 10.5502 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 927.8 ± 0.06 ų
• Cell temperature: 120.02 ± 0.1 K
• Ambient diffraction temperature: 120.02 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No