Information card for entry 1549886

Structure parameters

• Chemical name: 2,7,12-trimethoxy-3,8,13-tris(4,3?-pyridyl-azophenylcarboxy)-10,15-dihydro-5H-tribenzo[a,d,g]cyclononene
• Formula: C60 H30 N9 O9
• Calculated formula: C60 H42 N9 O9
• Title of publication: Structure-switching M₃L₂ Ir(iii) coordination cages with photo-isomerising azo-aromatic linkers.
• Authors of publication: Oldknow, Samuel; Martir, Diego Rota; Pritchard, Victoria E.; Blitz, Mark A.; Fishwick, Colin W. G.; Zysman-Colman, Eli; Hardie, Michaele J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 42
• Pages of publication: 8150 - 8159
• a: 9.6864 ± 0.0005 Å
• b: 29.786 ± 0.002 Å
• c: 34.468 ± 0.004 Å
• α: 71.898 ± 0.008°
• β: 88.532 ± 0.006°
• γ: 89.954 ± 0.005°
• Cell volume: 9449.1 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3324
• Residual factor for significantly intense reflections: 0.2253
• Weighted residual factors for significantly intense reflections: 0.4559
• Weighted residual factors for all reflections included in the refinement: 0.4885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.711
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No