Information card for entry 2103254

Structure parameters

• Common name: DHPC.35X
• Chemical name: 1,1'-bis-(4-hydroxyphenyl)cyclohexane and 3,5-xylidine
• Formula: C26 H31 N O2
• Calculated formula: C26 H31 N O2
• SMILES: Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1.Nc1cc(cc(c1)C)C
• 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: 6.327 ± 0.001 Å
• b: 10.72 ± 0.002 Å
• c: 16.92 ± 0.004 Å
• α: 96.481 ± 0.015°
• β: 100.094 ± 0.017°
• γ: 99.827 ± 0.014°
• Cell volume: 1101.1 ± 0.4 ų
• Ambient diffraction temperature: 293 ± 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: 0.1351
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No