Information card for entry 7201723

Structure parameters

• Chemical name: 1,4-Di-(5H-dibenzo[a,d]cyclohepten-5-ol)-buta-1,3-diyne acetone inclusion compound
• Formula: C40 H34 O4
• Calculated formula: C40 H34 O4
• SMILES: C1=Cc2c(C(O)(c3c1cccc3)C#CC#CC1(c3ccccc3C=Cc3ccccc13)O)cccc2.CC(=O)C.CC(=O)C
• Title of publication: Inclusion of pyridine and acetone by a diol host: structure, thermal stability and kinetics of desolvation
• Authors of publication: Jacobs, Ayesha; Masuku, Nana L. Z.; Nassimbeni, Luigi R.; Taljaard, Jana H.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 322
• a: 12.964 ± 0.003 Å
• b: 10.681 ± 0.002 Å
• c: 22.543 ± 0.005 Å
• α: 90°
• β: 96.89 ± 0.03°
• γ: 90°
• Cell volume: 3099 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No