Information card for entry 2103253

Structure parameters

• Common name: DHPC.34X
• Chemical name: 1,1'-bis-(4-hydroxyphenyl)cyclohexane and 3,4-xylidine
• Formula: C26 H31 N O2
• Calculated formula: C26 H31 N O2
• SMILES: Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1.Nc1cc(C)c(C)cc1
• Title of publication: Inclusion compounds of a diol host with xylidines: controlled stoichiometries
• Authors of publication: Nassimbeni, Luigi R.; Su, Hong
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: 251 - 259
• a: 34.965 ± 0.001 Å
• b: 6.2546 ± 0.0003 Å
• c: 20.2035 ± 0.0008 Å
• α: 90°
• β: 101.577 ± 0.001°
• γ: 90°
• Cell volume: 4328.5 ± 0.3 ų
• 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: 0.1468
• Residual factor for significantly intense reflections: 0.1043
• Weighted residual factors for significantly intense reflections: 0.2539
• Weighted residual factors for all reflections included in the refinement: 0.2823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No