Information card for entry 4513662

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: 12.4327 ± 0.0008 Å
• b: 8.0829 ± 0.0005 Å
• c: 14.8445 ± 0.0012 Å
• α: 90 ± 0.006°
• β: 113.272 ± 0.007°
• γ: 90 ± 0.005°
• Cell volume: 1370.39 ± 0.18 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 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: 0.1039
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for significantly intense reflections: 4.19
• Goodness-of-fit parameter for all reflections included in the refinement: 3.41
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: X-ray
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No