Information card for entry 7220375

Structure parameters

• Formula: C98 H134 O8
• Calculated formula: C98 H134 O8
• SMILES: [C@]12([C@](O)(C[C@@H](CC1)C2(C)C)C#Cc1ccc(cc1)C#C[C@@]1(O)C[C@H]2CC[C@@]1(C2(C)C)C)C.[C@]12([C@](O)(C[C@@H](CC1)C2(C)C)C#Cc1ccc(cc1)C#C[C@@]1(O)C[C@H]2CC[C@@]1(C2(C)C)C)C.[C@]12([C@](O)(C[C@@H](CC1)C2(C)C)C#Cc1ccc(cc1)C#C[C@@]1(O)C[C@H]2CC[C@@]1(C2(C)C)C)C.O[C@@H](C)CC.O[C@H](CC)C
• Title of publication: Inclusion compounds of a borneol dumb-bell host with methylcyclohexanones and 2-butanols: structures and resolutions
• Authors of publication: Batisai, Eustina; Nassimbeni, Luigi R.; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 4205
• a: 11.956 ± 0.002 Å
• b: 12.023 ± 0.002 Å
• c: 60.792 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8739 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1282
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1961
• Weighted residual factors for all reflections included in the refinement: 0.2276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No