Information card for entry 4506130

Structure parameters

• Formula: C42 H72 I14 K2 N4 O12
• Calculated formula: C42 H72 I14 K2 N4 O12
• SMILES: [I-].IC(=C(I)I)I.[K]1234567[O]8CC[O]1CC[N]21CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1.C(=C(I)I)(I)I.C(=C(I)I)(I)I.[K]1234567[O]8CC[O]1CC[N]21CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1.[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: 12.045 ± 0.0017 Å
• b: 12.045 ± 0.0017 Å
• c: 43.88 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5513.3 ± 1.6 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: 0.0657
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No