Information card for entry 7200451

Structure parameters

• Formula: C18 H16 O
• Calculated formula: C18 H16 O
• SMILES: O1C2(CC3c4ccccc4C(C2)c2c3cccc2)C1
• Title of publication: Probing weak non-covalent interactions in solution and solid states with designed molecules
• Authors of publication: Aliev, Abil E.; Moïse, Joëlle; Motherwell, William B.; Nič, Miloslav; Courtier-Murias, Denis; Tocher, Derek A.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 97 - 100
• a: 16.312 ± 0.008 Å
• b: 7.247 ± 0.003 Å
• c: 16.383 ± 0.008 Å
• α: 90°
• β: 90.243 ± 0.007°
• γ: 90°
• Cell volume: 1936.7 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.6751 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No