Information card for entry 1569248

Structure parameters

• Formula: C54 H92 N5 O27.71 S2 W7
• Calculated formula: C54 H92 N5 O27.7072 S2 W7
• Title of publication: A thirty-year old mystery solved: identification of a new heptatungstate from non-aqueous solutions.
• Authors of publication: Shiels, Dominic; Pascual-Borràs, Magda; Waddell, Paul G.; Wills, Corinne; Poblet, Josep-Maria; Errington, R. John
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 51
• Pages of publication: 7919 - 7922
• a: 23.7639 ± 0.0003 Å
• b: 10.4977 ± 0.0002 Å
• c: 29.5824 ± 0.0004 Å
• α: 90°
• β: 99.209 ± 0.001°
• γ: 90°
• Cell volume: 7284.69 ± 0.19 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No