Information card for entry 7014943

Structure parameters

• Formula: C40 H52 Cl2 Ir2 N8 O12
• Calculated formula: C40 H36 Cl2 Ir2 N8 O4
• SMILES: [n]12cccn2c2c([Ir]341([Cl][Ir]15(c6ccc(cc6n6ccc[n]16)OC)(c1ccc(cc1n1ccc[n]51)OC)[Cl]4)c1ccc(cc1n1ccc[n]31)OC)ccc(c2)OC
• Title of publication: Tuning emission wavelength and redox properties through position of the substituent in iridium(III) cyclometallated complexes.
• Authors of publication: Davies, David L.; Lowe, Mark P.; Ryder, Karl S.; Singh, Kuldip; Singh, Shalini
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 5
• Pages of publication: 1028 - 1030
• a: 15.88 ± 0.01 Å
• b: 19.871 ± 0.012 Å
• c: 29.233 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9225 ± 10 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No