Information card for entry 2102874

Structure parameters

• Common name: CECR-HTA-2MeOH-1.5H2O@90k
• Formula: C43 H59 O13.5
• Calculated formula: C43 H59 O13.5
• Title of publication: Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework
• Authors of publication: Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: 650 - 655
• a: 11.2958 ± 0.0002 Å
• b: 14.0716 ± 0.0003 Å
• c: 14.72 ± 0.0003 Å
• α: 108.756 ± 0.0008°
• β: 108.628 ± 0.0007°
• γ: 93.0151 ± 0.0007°
• Cell volume: 2067.74 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No