Information card for entry 4512318

Structure parameters

• Formula: C10 H10 I8 N2
• Calculated formula: C10 H10 I8 N2
• SMILES: [I+]([n]1ccccc1)[n]1ccccc1.II.I[I-]I.II
• 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: 4.3576 ± 0.0001 Å
• b: 15.3233 ± 0.0002 Å
• c: 16.8802 ± 0.0002 Å
• α: 90°
• β: 91.7309 ± 0.001°
• γ: 90°
• Cell volume: 1126.62 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0319
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9365
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No