Information card for entry 7223472

Structure parameters

• Common name: Sc2BDC3
• Chemical name: catena-(tris(m4-Terephthalato)-di-scandium)
• Formula: C12.56 H6 O7.125 Sc
• Calculated formula: C12 H6 O6 Sc
• Title of publication: Perfluorocarbon liquid under pressure: a medium for gas delivery
• Authors of publication: McKellar, Scott C.; Sotelo, Jorge; Mowat, John P. S.; Wright, Paul A.; Moggach, Stephen A.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1273
• a: 8.7007 ± 0.0013 Å
• b: 34.271 ± 0.003 Å
• c: 11.0753 ± 0.0012 Å
• α: 90°
• β: 111.047 ± 0.009°
• γ: 90°
• Cell volume: 3082.1 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 170000 kPa
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1632
• Residual factor for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections: 0.3286
• Weighted residual factors for significantly intense reflections: 0.2927
• Weighted residual factors for all reflections included in the refinement: 0.3286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9725
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No