Information card for entry 4500319

Structure parameters

• Formula: C22 H22 Br2 O2
• Calculated formula: C22 H22 Br2 O2
• SMILES: Brc1c(ccc(c1)C12CC3CC(CC(C3)(C2)c2cc(Br)c(cc2)O)C1)O
• 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: 6.909 ± 0.001 Å
• b: 10.591 ± 0.002 Å
• c: 14.238 ± 0.004 Å
• α: 108.02 ± 0.003°
• β: 97.455 ± 0.003°
• γ: 102.059 ± 0.002°
• Cell volume: 947.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0429
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0996
• 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: No
• Has Fobs: No