Information card for entry 4500321

Structure parameters

• Formula: C22.5 H24.5 Cl1.5 O2
• Calculated formula: C22.5 H24.5 Cl1.5 O2
• Title of publication: Hydrogen-Bonding Networks of Adamantane-Based Bisphenol Molecules: Toward the Preparation of Molecular Crystals with Channels
• Authors of publication: Tominaga, Masahide; Masu, Hyuma; Azumaya, Isao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 542
• a: 6.354 ± 0.001 Å
• b: 12.695 ± 0.002 Å
• c: 13.196 ± 0.003 Å
• α: 117.671 ± 0.002°
• β: 90.941 ± 0.002°
• γ: 99.691 ± 0.002°
• Cell volume: 923.8 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No