Information card for entry 1573941

Structure parameters

• Formula: C62 H69.5 Cu F6 N7.5 O12.5 S2
• Calculated formula: C62 H69.5 Cu F6 N7.5 O12.5 S2
• Title of publication: Unusually air-stable copper(i) complexes showing high selectivity for carbon monoxide.
• Authors of publication: Saeednia, Borna; Sragow, Aria M.; Lin, Yannan; Sheehan, Colton J.; Metlay, Amy S.; Gau, Michael R.; Dye, Samantha A.; O'Konski, Sarah P; Mallouk, Thomas E.; Dmochowski, Ivan J.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 5058 - 5063
• a: 15.4717 ± 0.0005 Å
• b: 18.0548 ± 0.0007 Å
• c: 22.9196 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6402.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No