Information card for entry 1519607

Structure parameters

• Formula: C15.33333 H16.33333 Cl O2
• Calculated formula: C15.3333 H16.3333 Cl O2
• SMILES: C(C)(C)(c1ccc(cc1)O)c1ccc(cc1)O.C(Cl)(Cl)Cl
• Title of publication: C46H49Cl3O6
• Authors of publication: Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 925
• a: 6.179 ± 0.003 Å
• b: 17.15 ± 0.007 Å
• c: 20.284 ± 0.007 Å
• α: 75.3973 ± 0.0018°
• β: 89.419 ± 0.002°
• γ: 84.076 ± 0.002°
• Cell volume: 2068.7 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1275
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No