Information card for entry 4512324

Structure parameters

• Formula: C10 H10 Br Cl N2 O4
• Calculated formula: C10 H10 Br Cl N2 O4
• SMILES: Cl(=O)(=O)(=O)[O-].[Br]([n]1ccccc1)[n]1ccccc1
• Title of publication: Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues.
• Authors of publication: Kim, Yejin; Mckinley, Emma J.; Christensen, Kirsten E.; Rees, Nicholas H.; Thompson, Amber L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6294 - 6301
• a: 10.1232 ± 0.0002 Å
• b: 12.1732 ± 0.0003 Å
• c: 20.2353 ± 0.0004 Å
• α: 90°
• β: 93.002 ± 0.002°
• γ: 90°
• Cell volume: 2490.21 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0302
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for all reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9533
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No