Information card for entry 7113378

Structure parameters

• Formula: C40 H41 Br F4 O4
• Calculated formula: C40 H41 Br F4 O4
• SMILES: BrC1CCCCC1.Fc1ccc(cc1)C(O)(c1ccc(F)cc1)[C@H]1OC2(O[C@@H]1C(O)(c1ccc(F)cc1)c1ccc(F)cc1)CCCCC2.BrC1CCCCC1.Fc1ccc(cc1)C(O)(c1ccc(F)cc1)[C@@H]1OC2(O[C@H]1C(O)(c1ccc(F)cc1)c1ccc(F)cc1)CCCCC2
• Title of publication: Isolation of equatorial conformers of chloro- and bromocyclohexane in a pure state as inclusion complexes with a host compound.
• Authors of publication: Hirano, Shinya; Toyota, Shinji; Toda, Fumio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 20
• Pages of publication: 2354 - 2355
• a: 10.2862 ± 0.0006 Å
• b: 12.7217 ± 0.0008 Å
• c: 13.8094 ± 0.0008 Å
• α: 91.793 ± 0.003°
• β: 89.989 ± 0.004°
• γ: 106.967 ± 0.002°
• Cell volume: 1727.49 ± 0.18 ų
• Cell temperature: 113.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.367
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No