Information card for entry 2235758

Structure parameters

• Chemical name: 2,2-Bis(4-butoxyphenyl)-1,1,1-trichloroethane
• Formula: C22 H27 Cl3 O2
• Calculated formula: C22 H27 Cl3 O2
• SMILES: ClC(Cl)(Cl)C(c1ccc(OCCCC)cc1)c1ccc(OCCCC)cc1
• Title of publication: 2,2-Bis(4-butoxyphenyl)-1,1,1-trichloroethane
• Authors of publication: Smith, Graham
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2544
• a: 5.7871 ± 0.0001 Å
• b: 18.3112 ± 0.0005 Å
• c: 20.3988 ± 0.0004 Å
• α: 90°
• β: 91.16 ± 0.002°
• γ: 90°
• Cell volume: 2161.19 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes