Information card for entry 7238354

Structure parameters

• Formula: C55 H45 Cu F6 O P4 S
• Calculated formula: C55 H45 Cu F6 O P4 S
• Title of publication: Restricting the geometrical relaxation in four-coordinate copper(i) complexes using face-to-face and edge-to-face π-interactions
• Authors of publication: Constable, Edwin C.; Housecroft, Catherine E.; Kopecky, Peter; Schönhofer, Ewald; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2742
• a: 11.476 ± 0.002 Å
• b: 26.337 ± 0.005 Å
• c: 16.155 ± 0.003 Å
• α: 90°
• β: 92.18 ± 0.03°
• γ: 90°
• Cell volume: 4879.2 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No