Information card for entry 2103249

Structure parameters

• Common name: DHPC.3(26X)
• Chemical name: 1,1'-bis-(4-hydroxyphenyl)cyclohexane and 2,6-xylidine
• Formula: C42 H53 N3 O2
• Calculated formula: C42 H53 N3 O2
• SMILES: Oc1ccc(C2(CCCCC2)c2ccc(O)cc2)cc1.c1(c(cccc1C)C)N.Nc1c(cccc1C)C.Nc1c(C)cccc1C
• 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: 9.807 ± 0.001 Å
• b: 25.464 ± 0.002 Å
• c: 29.842 ± 0.003 Å
• α: 90°
• β: 98.28 ± 0.01°
• γ: 90°
• Cell volume: 7374.6 ± 1.2 ų
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1499
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.1995
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No