Information card for entry 2202237

Structure parameters

• Chemical name: 3,4:9,10-dibenzo-1,12-diformyl-5,8-dioxododecane
• Formula: C16 H14 O4
• Calculated formula: C16 H14 O4
• SMILES: O=Cc1ccccc1OCCOc1c(cccc1)C=O
• Title of publication: 3,4:9,10-Dibenzo-1,12-diformyl-5,8-dioxododecane
• Authors of publication: P. G. Aravindan; M. Yogavel; M. Thirumavalavan; P. Akilan; D. Velmurugan; M. Kandaswamy; S. Shanmuga Sundara Raj; H.-K. Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o806 - o807
• a: 7.7956 ± 0.0007 Å
• b: 8.4511 ± 0.0008 Å
• c: 11.4697 ± 0.0011 Å
• α: 83.054 ± 0.002°
• β: 75.008 ± 0.002°
• γ: 67.219 ± 0.002°
• Cell volume: 672.8 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.166
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2077
• Weighted residual factors for all reflections included in the refinement: 0.2403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes