Information card for entry 7102020

Structure parameters

• Common name: CECR-Z-HClA-2MeOH-1.5H2O@90k
• Formula: C41 H54 Cl O13.5
• Calculated formula: C41 H54 Cl O13.5
• Title of publication: Single-crystal-to-single-crystal E‒>Z and Z‒>E isomerizations of 3-chloroacrylic acid within the nanocavities of a supramolecular framework.
• Authors of publication: Zheng, Shao-Liang; Messerschmidt, Marc; Coppens, Philip
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 26
• Pages of publication: 2735 - 2737
• a: 11.2946 ± 0.0004 Å
• b: 13.466 ± 0.0005 Å
• c: 14.6284 ± 0.0005 Å
• α: 98.6809 ± 0.001°
• β: 111.101 ± 0.0009°
• γ: 94.8602 ± 0.001°
• Cell volume: 2028.45 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No