Information card for entry 7014905

Structure parameters

• Common name: MRC_III_CpIrLCl
• Formula: C20 H29 Cl Ir N3
• Calculated formula: C20 H29 Cl Ir N3
• SMILES: C1(c2ccccc2)=N[N](C)(C)[Ir]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)(N1C)Cl
• Title of publication: Synthesis and coordination chemistry of tri-substituted benzamidrazones.
• Authors of publication: Crimmin, Mark R.; Colby, Denise A.; Ellman, Jonathan A.; Bergman, Robert G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 2
• Pages of publication: 514 - 522
• a: 9.7105 ± 0.0011 Å
• b: 12.4005 ± 0.0013 Å
• c: 16.6567 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2005.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No