Information card for entry 4336731

Structure parameters

• Formula: C36 H24 F6 Ir N4 O4 P
• Calculated formula: C36 H24 F6 Ir N4 O4 P
• SMILES: [Ir]123([n]4c5c6[n]1cccc6ccc5ccc4)(c1cc(C(=O)O)ccc1c1[n]2cccc1)c1c(c2[n]3cccc2)ccc(C(=O)O)c1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Iridium-Based Lab-on-a-Molecule for Hg2+ and ClO- with Two Distinct Light-Up Emissions
• Authors of publication: Kun Chen; Jan W. Bats; Michael Schmittel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12863 - 12865
• a: 12.2322 ± 0.0009 Å
• b: 21.858 ± 0.0016 Å
• c: 15.8296 ± 0.0012 Å
• α: 90°
• β: 99.152 ± 0.001°
• γ: 90°
• Cell volume: 4178.5 ± 0.5 ų
• Cell temperature: 181 ± 2 K
• Ambient diffraction temperature: 181 ± 2 K
• Number of distinct elements: 7
• 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: 0.0963
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No