Information card for entry 7100012

Structure parameters

• Formula: C37 H36 Cl2 F4 O4
• Calculated formula: C37 H36 Cl2 F4 O4
• SMILES: Cl[C@H]1[C@@H](Cl)CCCC1.Fc1ccc(cc1)C(O)(c1ccc(F)cc1)[C@H]1OC(O[C@@H]1C(O)(c1ccc(F)cc1)c1ccc(F)cc1)(C)C.Cl[C@@H]1[C@H](Cl)CCCC1.Fc1ccc(cc1)C(O)(c1ccc(F)cc1)[C@@H]1OC(O[C@H]1C(O)(c1ccc(F)cc1)c1ccc(F)cc1)(C)C
• Title of publication: Isolation of axial conformers of chloro- and bromocyclohexane in a pure state as inclusion complexes with 9,9'-bianthryl, and the discovery of a novel 1,3 axial Cl—H weak hydrogen bond
• Authors of publication: F. Toda; Shinya Hirano; Masako Kato; Shinji Toyota
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 10.1223 ± 0.0002 Å
• b: 12.6116 ± 0.0003 Å
• c: 13.7458 ± 0.0002 Å
• α: 86.93 ± 0.001°
• β: 89.931 ± 0.001°
• γ: 71.358 ± 0.001°
• Cell volume: 1660.09 ± 0.06 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No