Information card for entry 7251689

Structure parameters

• Common name: Di-methylated beta-CD beta-estradiol clathrate hydrate
• Chemical name: heptakis(2,6-di-O-methyl)-beta-cyclodextrin (17beta)- estra-1,3,5(10)-triene-3,17-diol clathrate hydrate
• Formula: C148.4 H268 O85.6
• Calculated formula: C148.34 H244.68 O85.872
• Title of publication: Dimethylated β-cyclodextrin inclusion complexes containing the guest steroid hormones progesterone and 17β-estradiol: syntheses, crystal structures, thermal analyses and steroid solubility enhancements
• Authors of publication: Vicatos, Alexios I.; Hoossen, Zakiena; Edmonds-Smith, Cesarina; Caira, Mino R.
• Journal of publication: CrystEngComm
• Year of publication: 2026
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1019 - 1029
• a: 14.1388 ± 0.0017 Å
• b: 30.448 ± 0.004 Å
• c: 21.052 ± 0.003 Å
• α: 90°
• β: 107.687 ± 0.002°
• γ: 90°
• Cell volume: 8634 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No