Information card for entry 7126102

Structure parameters

• Formula: C78 H76 Cu F6 N4 O6 S2
• Calculated formula: C78 H76 Cu F6 N4 O6 S2
• Title of publication: [Cu(4-phenylpyridine)₄(trifluoromethanesulfonate)₂], a Werner complex that exhibits high selectivity for o-xylene.
• Authors of publication: Kałuża, Adrianna M; Mukherjee, Soumya; Wang, Shi-Qiang; O'Hearn, Daniel J; Zaworotko, Michael J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 13
• Pages of publication: 1940 - 1943
• a: 10.1269 ± 0.0003 Å
• b: 13.1476 ± 0.0002 Å
• c: 29.1917 ± 0.0006 Å
• α: 97.319 ± 0.001°
• β: 96.976 ± 0.002°
• γ: 111.49 ± 0.002°
• Cell volume: 3527.03 ± 0.15 ų
• Cell temperature: 155 K
• Ambient diffraction temperature: 155 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No