Information card for entry 2100208

Structure parameters

• Formula: C141.5 H238 Cl2 O80
• Calculated formula: C141.61 H147.36 Cl2 O79.86
• Title of publication: Inclusion compounds of plant growth regulators in cyclodextrins. V. 4-Chlorophenoxyacetic acid encapsulated in β-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin
• Authors of publication: Tsorteki, Frantzeska; Bethanis, Kostas; Pinotsis, Nikos; Giastas, Petros; Mentzafos, Dimitris
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: 207 - 217
• a: 10.926 ± 0.002 Å
• b: 25.284 ± 0.005 Å
• c: 29.954 ± 0.006 Å
• α: 90°
• β: 92.86 ± 0.03°
• γ: 90°
• Cell volume: 8265 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.8015 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No