Information card for entry 7201724

Structure parameters

• Chemical name: 1,4-Di-(5H-dibenzo[a,d]cyclohepten-5-ol)-buta-1,3-diyne pyridine inclusion compound
• Formula: C44 H32 N2 O2
• Calculated formula: C44 H32 N2 O2
• SMILES: c12ccccc1C=Cc1ccccc1C2(O)C#CC#CC1(c2ccccc2C=Cc2ccccc12)O.c1ccncc1.c1ccccn1
• 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: 12.037 ± 0.002 Å
• b: 8.1743 ± 0.0016 Å
• c: 16.658 ± 0.003 Å
• α: 90°
• β: 98.95 ± 0.03°
• γ: 90°
• Cell volume: 1619.1 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No