Information card for entry 4508408

Structure parameters

• Common name: anti-1d
• Formula: C26 H26 O2
• Calculated formula: C26 H26 O2
• SMILES: [C@@]1(Cc2c(c3[C@@](Cc3c(c12)C)(Cc1ccccc1)O)C)(O)Cc1ccccc1
• Title of publication: Self-Assembly of Conformationally Rigid Dialcohols (Bis-Benzocyclobutenols): Supramolecular Cyclophanes and Arrays
• Authors of publication: Bajpai, Alankriti; Venkatakrishnan, Parthasarathy; Mandal, Susovan; Samanta, Subhas; Venugopalan, Paloth; Moorthy, Jarugu Narasimha
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 4714
• a: 14.16 ± 0.005 Å
• b: 14.16 ± 0.005 Å
• c: 10.639 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2133.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No