Information card for entry 1529091

Structure parameters

• Chemical name: tris(iso-nicotinoyl)cyclotriguaiacyclene copper triflate
• Formula: C108 H102 Cu2 F12 N10 O36 S4
• Calculated formula: C107 H102 Cu2 F9 N10 O33 S3
• Title of publication: Copper coordination polymers from cavitand ligands: hierarchical spaces from cage and capsule motifs, and other topologies
• Authors of publication: Thorp-Greenwood, Flora L.; Ronson, Tanya K.; Hardie, Michaele J.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5779
• a: 14.4856 ± 0.0003 Å
• b: 18.0721 ± 0.0004 Å
• c: 30.4166 ± 0.0007 Å
• α: 96.787 ± 0.002°
• β: 93.193 ± 0.002°
• γ: 102.088 ± 0.002°
• Cell volume: 7704.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1253
• Residual factor for significantly intense reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.2998
• Weighted residual factors for all reflections included in the refinement: 0.3235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No