Information card for entry 7052694

Structure parameters

• Chemical name: 1,4-bis(9-hydroxyfluoren-9-yl)benzene. 4-picoline and morpholine clathrate
• Formula: C42 H38 N2 O3
• Calculated formula: C42 H38 N2 O3
• SMILES: c1cccc2c1C(O)(c1ccc(C3(O)c4ccccc4c4ccccc34)cc1)c1ccccc21.C1CNCCO1.c1cc(ccn1)C
• Title of publication: Enclathration of bases by a fluorenyl host: structure, stability and selectivity
• Authors of publication: Bourne, Susan A.; Corin, Kirsten; Cruickshank, Dyanne L.; Davson, Jessica; Nassimbeni, Luigi R.; Su, Hong; Weber, Edwin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 7
• Pages of publication: 1556
• a: 16.8977 ± 0.0002 Å
• b: 13.9004 ± 0.0002 Å
• c: 28.3312 ± 0.0004 Å
• α: 90°
• β: 90.103 ± 0.001°
• γ: 90°
• Cell volume: 6654.56 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No