Information card for entry 2103252

Structure parameters

• Common name: DHPC.0.5(34X).water
• Chemical name: 1,1'-bis-(4-hydroxyphenyl)cyclohexane and 3,4-xylidine, water
• Formula: C22 H27.5 N0.5 O3
• Calculated formula: C22 H27.5 N0.5 O3
• SMILES: Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1.Oc1ccc(C2(CCCCC2)c2ccc(cc2)O)cc1.c1(c(cc(N)cc1)C)C.O.O
• 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: 10.8979 ± 0.0005 Å
• b: 12.5017 ± 0.0007 Å
• c: 15.1701 ± 0.0007 Å
• α: 106.51 ± 0.004°
• β: 99.895 ± 0.003°
• γ: 102.559 ± 0.002°
• Cell volume: 1872.93 ± 0.17 ų
• Ambient diffraction temperature: 173 ± 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: 0.1311
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No