Information card for entry 7204368

Structure parameters

• Formula: C14 H10 Br2 O4
• Calculated formula: C14 H10 Br2 O4
• SMILES: Brc1c(OC(=O)C)ccc2ccc(OC(=O)C)c(Br)c12
• Title of publication: The structure, modelling and dynamics of 2,7-diisopropoxy-1,8-diarylnaphthalenes
• Authors of publication: Carl Thirsk; Geoffrey E. Hawkes; Romano T. Kroemer; Klaus R. Liedl; Thomas Loerting; Rima Nasser; Robin G. Pritchard; Melanie Steele; John E. Warren; Andrew Whiting
• Journal of publication: J. Chem. Soc., Perkin Trans. 2
• Year of publication: 2002
• Journal issue: 9
• Pages of publication: 1510 - 1519
• a: 21.383 ± 0.003 Å
• b: 5.411 ± 0.002 Å
• c: 23.737 ± 0.002 Å
• α: 90°
• β: 96.9 ± 0.03°
• γ: 90°
• Cell volume: 2726.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1391
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No