Information card for entry 2205877

Structure parameters

• Chemical name: 8,12-Dioxa-1,7,10(1,2)-tribenzenacyclododecaphane-2,5-dien-4-one
• Formula: C25 H20 O3
• Calculated formula: C25 H20 O3
• SMILES: C1(=O)C=Cc2ccccc2OCc2ccccc2COc2ccccc2C=C1
• Title of publication: 8,12-Dioxa-1,7,10(1,2)-tribenzenacyclododecaphane-2,5-dien-4-one
• Authors of publication: V. Vinodhkumar; S. Selvanayagam; D. Velmurugan; K. Ravikumar; M. Poornachandran; R. Raghunathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1839 - o1841
• a: 7.7602 ± 0.0011 Å
• b: 9.8884 ± 0.0014 Å
• c: 13.965 ± 0.002 Å
• α: 108.074 ± 0.002°
• β: 94.933 ± 0.002°
• γ: 109.974 ± 0.002°
• Cell volume: 935.1 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes