Information card for entry 7204442

Structure parameters

• Common name: bnp.3(23x)
• Chemical name: 2,2'-dihydroxy-1,1'-binaphthyl tri-2,3-xylidine clathrate
• Formula: C44 H47 N3 O2
• Calculated formula: C44 H47 N3 O2
• SMILES: Oc1c(c2c(cc1)cccc2)c1c(O)ccc2c1cccc2.Nc1cccc(c1C)C.Nc1c(c(ccc1)C)C.Nc1c(c(ccc1)C)C
• Title of publication: Inclusion compounds of binaphthol with xylidines: structures, selectivity and kinetics of desolvation
• Authors of publication: Nassimbeni, Luigi R.; Su, Hong
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 1246
• a: 22.634 ± 0.001 Å
• b: 10.464 ± 0.001 Å
• c: 30.689 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7268.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1879
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2539
• Weighted residual factors for all reflections included in the refinement: 0.3103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No