Information card for entry 2102873

Structure parameters

• Common name: CECR-HTA-2MeOH-1.5H2O@200k
• 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: 11.3467 ± 0.0014 Å
• b: 14.1629 ± 0.0018 Å
• c: 14.81 ± 0.0019 Å
• α: 108.886 ± 0.004°
• β: 109.437 ± 0.004°
• γ: 92.483 ± 0.004°
• Cell volume: 2092.9 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1121
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No