Information card for entry 4506129

Structure parameters

• Formula: C21 H36 I7 N2 Na O6
• Calculated formula: C21 H36 I7 N2 Na O6
• SMILES: C(=C(I)I)(I)I.[Na]123456[O]7CC[O]1CCN1CC[O]2CC[O]3CC[N]4(CC7)CC[O]5CC[O]6CC1.[I-].C(=C(I)I)(I)I
• 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: 11.818 ± 0.002 Å
• b: 11.818 ± 0.002 Å
• c: 44.264 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5353.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No