Information card for entry 7031061

Structure parameters

• Formula: C29 H38 Cl3 Ir2 N3
• Calculated formula: C29 H38 Cl3 Ir2 N3
• SMILES: CN1C2N(C=C1)c1c(c[n](cc1)[Ir]1345([c]6([c]5([c]4([c]3([c]16C)C)C)C)C)(Cl)Cl)[Ir]1345=2([c]2([c]5([c]4([c]3([c]12C)C)C)C)C)Cl
• Title of publication: Labile coordination approach for the modulation of the electronic properties of ruthenium(ii) and iridium(iii) complexes within an "N-heterocyclic carbene (NHC)-pyridyl" dynamic platform.
• Authors of publication: Mondal, Moumita; Ranjeesh, T. K.; Gupta, Suraj K.; Choudhury, Joyanta
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 24
• Pages of publication: 9356 - 9362
• a: 25.9283 ± 0.0006 Å
• b: 9.0626 ± 0.0002 Å
• c: 12.5119 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2940.02 ± 0.12 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No