Information card for entry 7206860

Structure parameters

• Chemical name: 9,10-Bis(1',3'-dioxolan-2'-yl)-1,4,4a,9a-tetrahydroanthracen-1,4-dione cpd 22
• Formula: C26 H22 O6
• Calculated formula: C26 H22 O6
• SMILES: O1C(OCC1)C12c3ccccc3C(C3OCCO3)(c3c1cccc3)[C@@H]1[C@H]2C(=O)C=CC1=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: 21.837 ± 0.002 Å
• b: 9.2974 ± 0.001 Å
• c: 19.231 ± 0.002 Å
• α: 90°
• β: 100.008 ± 0.003°
• γ: 90°
• Cell volume: 3845 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No