Information card for entry 2102877

Structure parameters

• Common name: CECR-HTA-2MeOH-1.5H2O@90k-1h-exposure
• 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: 11.2988 ± 0.0006 Å
• b: 14.1506 ± 0.0008 Å
• c: 14.8012 ± 0.0009 Å
• α: 108.561 ± 0.0018°
• β: 109.475 ± 0.0018°
• γ: 92.4244 ± 0.0019°
• Cell volume: 2085.7 ± 0.2 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: 0.1167
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No