Information card for entry 7019608

Structure parameters

• Formula: C28 H24 Cl Ir N4 O4
• Calculated formula: C28 H24 Cl Ir N4 O4
• SMILES: [Ir]123([n]4ccccc4c4ccccc14)([n]1ccccc1c1ccccc21)[NH2]Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Luminescence mechanochromism in cyclometallated Ir(iii) complexes containing picolylamine.
• Authors of publication: Mastropietro, Teresa F.; Yadav, Yogesh J.; Szerb, Elisabeta I.; Talarico, Anna Maria; Ghedini, Mauro; Crispini, Alessandra
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 29
• Pages of publication: 8899 - 8907
• a: 11.0556 ± 0.001 Å
• b: 15.2516 ± 0.0015 Å
• c: 15.3882 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2594.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No