Information card for entry 7052372

Structure parameters

• Formula: C26 H14 Br2 O2
• Calculated formula: C26 H14 Br2 O2
• SMILES: Brc1ccc(cc1)c1ccc(c2C(=O)c3ccccc3C(=O)c12)c1ccc(Br)cc1
• Title of publication: Experimental evidence for carbonyl?? electron cloud interactions
• Authors of publication: Gautrot, Julien E.; Hodge, Philip; Cupertino, Domenico; Helliwell, Madeleine
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 1801
• a: 5.876 ± 0.0007 Å
• b: 9.9959 ± 0.0012 Å
• c: 17.79 ± 0.002 Å
• α: 102.163 ± 0.002°
• β: 91.168 ± 0.002°
• γ: 103.455 ± 0.002°
• Cell volume: 990.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No