Information card for entry 4502263

Structure parameters

• Formula: C55 H32 Cl2 I6 O12
• Calculated formula: C55 H32 Cl2 I6 O12
• Title of publication: Examination of Halogen Bonding Interactions in Electronically Distinct but Structurally Related Tris(haloarenes)
• Authors of publication: Pigge, F. Christopher; Vangala, Venu R.; Swenson, Dale C.; Rath, Nigam P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 224
• a: 4.2535 ± 0.0003 Å
• b: 41.981 ± 0.003 Å
• c: 15.1423 ± 0.0012 Å
• α: 90°
• β: 97.928 ± 0.004°
• γ: 90°
• Cell volume: 2678.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No