Information card for entry 2242247

Structure parameters

• Chemical name: 2-Bromo-1,4-dihydronaphthalene-1,4-dione‒1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione (1/1)
• Formula: C24 H13 Br O6
• Calculated formula: C24 H13 Br O6
• SMILES: BrC1=CC(=O)c2ccccc2C1=O.Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12
• Title of publication: The 1:1 co-crystal of 2-bromonaphthalene-1,4-dione and 1,8-dihydroxyanthracene-9,10-dione: crystal structure and Hirshfeld surface analysis
• Authors of publication: Tonin, Marlon D. L.; Garden, Simon J.; Jotani, Mukesh M.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 738 - 745
• a: 17.5509 ± 0.00012 Å
• b: 4.85939 ± 0.00003 Å
• c: 22.83423 ± 0.00016 Å
• α: 90°
• β: 106.743 ± 0.0007°
• γ: 90°
• Cell volume: 1864.9 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0248
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No