Information card for entry 7220372

Structure parameters

• Formula: C44 H62 O4
• Calculated formula: C44 H62 O4
• SMILES: [C@]12([C@](O)(C[C@@H](CC1)C2(C)C)C#Cc1ccc(cc1)C#C[C@]1(C[C@H]2CC[C@@]1(C2(C)C)C)O)C.O=C1CCC(CC1)C.O=C1CCC(CC1)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: 6.5774 ± 0.0013 Å
• b: 10.92 ± 0.002 Å
• c: 13.999 ± 0.003 Å
• α: 84.03 ± 0.03°
• β: 81.51 ± 0.03°
• γ: 77.91 ± 0.03°
• Cell volume: 969.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No