Information card for entry 7206859

Structure parameters

• Chemical name: 1,4-Dihydroxytriptycene-9,10-dicarbaldehyde ethyl acetate solvate cpd 19.0.75ethyl acetate
• Formula: C25 H20 O5.5
• Calculated formula: C22 H14 O4
• SMILES: Oc1c2c(c(O)cc1)C1(c3ccccc3C2(c2ccccc12)C=O)C=O
• Title of publication: The use of the triptycene framework for observing O⋯CO molecular interactions
• Authors of publication: Lari, Alberth; Pitak, Mateusz B.; Coles, Simon J.; Bresco, Emma; Belser, Peter; Beyeler, Andreas; Pilkington, Melanie; Wallis, John D.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 6978
• a: 9.3754 ± 0.0007 Å
• b: 9.6285 ± 0.0007 Å
• c: 11.447 ± 0.0009 Å
• α: 69.585 ± 0.004°
• β: 69.8 ± 0.004°
• γ: 77.586 ± 0.004°
• Cell volume: 903.6 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1319
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No