Information card for entry 4106605

Structure parameters

• Common name: MIL53(Al).MBDTA
• Formula: C15 H11 Al N O5 S2
• Calculated formula: C15 H11 Al N O5 S2
• Title of publication: Inclusion of Thiazyl Radicals in Porous Crystalline Materials
• Authors of publication: Storm V. Potts; Leonard J. Barbour; Delia A. Haynes; Jeremy M. Rawson; Gareth O. Lloyd
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12948 - 12951
• a: 14.9544 ± 0.002 Å
• b: 15.0886 ± 0.0018 Å
• c: 6.64392 ± 0.00039 Å
• α: 90°
• β: 90.8914 ± 0.0059°
• γ: 90°
• Cell volume: 1499 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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 R(I) for significantly intense reflections: 0.1007
• Goodness-of-fit parameter for all reflections: 5.164
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No