Information card for entry 1549885

Structure parameters

• Chemical name: octaaquodibis(4-[2-(4-pyridyl)diazenyl]-benzoate)sodium(I)
• Formula: C12 H16 N3 Na O6
• Calculated formula: C12 H16 N3 Na O6
• SMILES: O=C([O-])c1ccc(/N=N/c2ccncc2)cc1.O.O.O.[Na+].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: 6.1765 ± 0.0004 Å
• b: 7.0883 ± 0.0004 Å
• c: 17.5927 ± 0.0006 Å
• α: 88.175 ± 0.004°
• β: 83.629 ± 0.005°
• γ: 69.716 ± 0.006°
• Cell volume: 717.98 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No