Information card for entry 7039227

Structure parameters

• Formula: C51 H64 Cl6 I2 N4 O4
• Calculated formula: C51 H64 Cl6 I2 N4 O4
• Title of publication: Coordination chemistry of a calix[4]arene-based NHC ligand: dinuclear complexes and comparison to I(i)Pr2Me2.
• Authors of publication: Patchett, Ruth; Chaplin, Adrian B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8945 - 8955
• a: 24.1609 ± 0.0013 Å
• b: 32.4937 ± 0.001 Å
• c: 16.4506 ± 0.0004 Å
• α: 90°
• β: 101.091 ± 0.004°
• γ: 90°
• Cell volume: 12673.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1423
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2352
• Weighted residual factors for all reflections included in the refinement: 0.2691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No