Information card for entry 4512315

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: 12.1261 ± 0.0002 Å
• b: 15.9708 ± 0.0002 Å
• c: 14.7929 ± 0.0002 Å
• α: 90°
• β: 113.742 ± 0.002°
• γ: 90°
• Cell volume: 2622.39 ± 0.08 ų
• Cell temperature: 30 K
• Ambient diffraction temperature: 30 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for all reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No