Information card for entry 7206399

Structure parameters

• Formula: C22 H28 Cl2 O5
• Calculated formula: C22 H22 Cl2 O5
• 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: 16.283 ± 0.003 Å
• b: 20.73 ± 0.004 Å
• c: 7.3864 ± 0.0013 Å
• α: 90°
• β: 114.943 ± 0.002°
• γ: 90°
• Cell volume: 2260.7 ± 0.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No