Information card for entry 7111476

Structure parameters

• Formula: C21 H14 Cu F6 N2 O2 S
• Calculated formula: C21 H14 Cu F6 N2 O2 S
• SMILES: [Cu]12(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)n1c(C(=c3[n]2ccc3)c2cc(SC)ccc2)ccc1
• Title of publication: Helical coordination polymers and cyclic dimers formed from heteroleptic thioether-dipyrrinato copper(ii) complexes
• Authors of publication: Do, Loi; Halper, Sara R.; Cohen, Seth M.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 23
• Pages of publication: 2662 - 2663
• a: 12.8881 ± 0.0011 Å
• b: 16.6327 ± 0.0014 Å
• c: 19.7978 ± 0.0017 Å
• α: 90°
• β: 96.523 ± 0.001°
• γ: 90°
• Cell volume: 4216.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No