Information card for entry 7243485

Structure parameters

• Common name: DIMEB valproic acid clathrate hydrate
• Chemical name: heptakis(2,6-di-O-methyl)-beta-cyclodextrin 2-propylpentanoic acidhydrate (2:2:3.9)
• Formula: C129 H237.8 O77.88
• Calculated formula: C129 H226 O77.87
• Title of publication: Cyclodextrin complexes of the anticonvulsant agent valproic acid
• Authors of publication: Vicatos, A. I.; Caira, M. R.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 37
• Pages of publication: 6582 - 6590
• a: 10.396 ± 0.002 Å
• b: 15.111 ± 0.003 Å
• c: 25.494 ± 0.005 Å
• α: 83.247 ± 0.004°
• β: 81.556 ± 0.004°
• γ: 89.475 ± 0.004°
• Cell volume: 3933.9 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1494
• Residual factor for significantly intense reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.2904
• Weighted residual factors for all reflections included in the refinement: 0.3294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No