Information card for entry 1549883

Structure parameters

• Chemical name: decaaquodisodium 4-[2-(3-pyridyl)diazenyl]-benzoate
• Formula: C12 H18 N3 Na O7
• Calculated formula: C12 H18 N3 Na O7
• SMILES: c1ccc(cn1)/N=N/c1ccc(C(=O)[O-])cc1.[Na+].O.O.O.O.O
• 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: 6.5197 ± 0.0006 Å
• b: 35.222 ± 0.003 Å
• c: 7.231 ± 0.0007 Å
• α: 90°
• β: 102.838 ± 0.01°
• γ: 90°
• Cell volume: 1619 ± 0.3 ų
• Cell temperature: 119.99 ± 0.14 K
• Ambient diffraction temperature: 119.99 ± 0.14 K
• Number of distinct elements: 5
• 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: 0.1114
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.259
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No