Information card for entry 4512314

Structure parameters

• Formula: C10 H10 Cl I N2 O4
• Calculated formula: C10 H10 Cl I N2 O4
• 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: 12.5366 ± 0.0007 Å
• b: 8.0714 ± 0.0004 Å
• c: 14.923 ± 0.0009 Å
• α: 90°
• β: 113.319 ± 0.007°
• γ: 90°
• Cell volume: 1386.68 ± 0.15 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/n 1
• Hall space group symbol: -C 2yac
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections: 0.2316
• Weighted residual factors for significantly intense reflections: 0.2127
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9764
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No