Information card for entry 4506135

Structure parameters

• Formula: C20 H36 I7 K N2 O6
• Calculated formula: C20 H36 I7 K N2 O6
• Title of publication: Computational and Crystallographic Studies of Pseudo-Polyhalides
• Authors of publication: Walsh, Rosa D.; Smith, Jessica M.; Hanks, Timothy W.; Pennington, William T.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2759
• a: 9.7118 ± 0.0014 Å
• b: 14.9503 ± 0.0019 Å
• c: 25.8 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3746 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No