Information card for entry 1549884

Structure parameters

• Chemical name: 2,7,12-Tris-(2-(4-pyridylazo)ethoxy)-3,8,13-trimethoxy-10,15-dihydro-2H-tribenzo[a,d,g]cyclononene nitromethane clathrate
• Formula: C65 H63 N11 O13
• Calculated formula: C65 H63 N11 O13
• SMILES: O(c1cc2c(cc1OCCOc1ccc(/N=N/c3ccncc3)cc1)Cc1cc(OC)c(OCCOc3ccc(/N=N/c4ccncc4)cc3)cc1Cc1cc(OC)c(OCCOc3ccc(/N=N/c4ccncc4)cc3)cc1C2)C.O=N(=O)C.O=N(=O)C
• 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: 35.5103 ± 0.0007 Å
• b: 9.6091 ± 0.0002 Å
• c: 37.3391 ± 0.0008 Å
• α: 90°
• β: 103.589 ± 0.002°
• γ: 90°
• Cell volume: 12384.3 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.2991
• Weighted residual factors for all reflections included in the refinement: 0.3231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No