Information card for entry 4326736

Structure parameters

• Formula: C56 H60 Ir2 N12 Na2 O12
• Calculated formula: C56 H60 Ir2 N12 Na2 O12
• SMILES: [Ir]123([n]4ccccc4c4ccccc34)(N(=O)=[O][Na]34([O]5=N1=[O][Na]15(O[CH]N(C)C)([O]=CN(C)C)[O]3=N(=[O]4)[Ir]34([n]5ccccc5c5ccccc45)(N(=O)=[O]1)[n]1ccccc1c1c3cccc1)([O]=CN(C)C)[O]=CN(C)C)[n]1ccccc1c1c2cccc1
• Title of publication: Two Closely Related Iridium(III) Complexes as Colorimetric and Fluorometric Chemodosimeters for Nitrite in Aqueous Solution Operating along Different Modes of Action
• Authors of publication: Shu Qinghai; Jan W. Bats; Michael Schmittel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10531 - 10533
• a: 13.8749 ± 0.0006 Å
• b: 10.3972 ± 0.0005 Å
• c: 20.9243 ± 0.001 Å
• α: 90°
• β: 107.309 ± 0.001°
• γ: 90°
• Cell volume: 2881.8 ± 0.2 ų
• Cell temperature: 169 ± 2 K
• Ambient diffraction temperature: 169 ± 2 K
• Number of distinct elements: 6
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No