Information card for entry 4506132

Structure parameters

• Formula: C27 H52 I7 Na O14
• Calculated formula: C3 I7
• 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: 14.491 ± 0.001 Å
• b: 14.491 ± 0.001 Å
• c: 8.9118 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1620.66 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 191
• Hermann-Mauguin space group symbol: P 6/m m m
• Hall space group symbol: -P 6 2
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.1357
• Weighted residual factors for significantly intense reflections: 0.2961
• Weighted residual factors for all reflections included in the refinement: 0.2962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No