Information card for entry 7051966

Structure parameters

• Chemical name: 2,2'-bis(Hydroxydiphenylmethyl)-1,1'-binaphthyl pyridine morpholine benzene clathrate
• Formula: C61 H54 N2 O3
• Calculated formula: C61 H54 N2 O3
• SMILES: OC(c1ccc2c(cccc2)c1c1c(C(O)(c2ccccc2)c2ccccc2)ccc2ccccc12)(c1ccccc1)c1ccccc1.n1ccccc1.O1CCNCC1.c1ccccc1
• Title of publication: Polymorphism, isostructurality and variability in the inclusion chemistry of a diol host compound
• Authors of publication: Nassimbeni, Luigi R.; Su, Hong; Weber, Edwin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 1702
• a: 12.395 ± 0.002 Å
• b: 12.491 ± 0.002 Å
• c: 15.5 ± 0.003 Å
• α: 82.46 ± 0.01°
• β: 75.89 ± 0.01°
• γ: 81.42 ± 0.01°
• Cell volume: 2290.1 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.16
• Residual factor for significantly intense reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.2694
• Weighted residual factors for all reflections included in the refinement: 0.3219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No