Information card for entry 4506127

Structure parameters

• Formula: C20 H36 I5 K N2 O6
• Calculated formula: C20 H36 I5 K N2 O6
• SMILES: [I-].IC(=C(I)I)I.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
• 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: 20.595 ± 0.001 Å
• b: 12.2615 ± 0.0008 Å
• c: 26.1223 ± 0.0018 Å
• α: 90°
• β: 92.572 ± 0.003°
• γ: 90°
• Cell volume: 6589.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0626
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No