Information card for entry 7206401

Structure parameters

• Formula: C22 H24 Cl2 O3
• Calculated formula: C22 H22 Cl2 O3
• Title of publication: Pseudopolymorphism of an adamantane-based bisphenol containing water molecules: a role of clathrate hydrates in hydrogen-bonded networks
• Authors of publication: Tominaga, Masahide; Masu, Hyuma; Azumaya, Isao
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 5299
• a: 23.981 ± 0.007 Å
• b: 23.981 ± 0.007 Å
• c: 17.162 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8547 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No