Information card for entry 7052693

Structure parameters

• Common name: 1,4-bis(9-hydroxyfluoren-9-yl)benzene. 4-picoline clathrate
• Chemical name: 1,4-bis(9-hydroxyfluoren-9-yl)benzene. 4-picoline clathrate
• Formula: C44 H36 N2 O2
• Calculated formula: C44 H36 N2 O2
• SMILES: c1cccc2c1C(O)(c1ccc(C3(O)c4ccccc4c4ccccc34)cc1)c1ccccc21.c1cc(ccn1)C.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: 8.1529 ± 0.0001 Å
• b: 8.4848 ± 0.0001 Å
• c: 12.4124 ± 0.0003 Å
• α: 93.615 ± 0.001°
• β: 90.803 ± 0.001°
• γ: 103.788 ± 0.001°
• Cell volume: 831.86 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No