Information card for entry 4083410

Structure parameters

• Formula: C10 H9 Cl2 I N2
• Calculated formula: C10 H9 Cl2 I N2
• SMILES: Clc1c(n2c[n+](cc2)C)ccc(Cl)c1.[I-]
• Title of publication: Iridium Complexes of N-Heterocyclic Carbene Ligands: Investigation into the Energetic Requirements for Efficient Electrogenerated Chemiluminescence
• Authors of publication: Stringer, Bradley D.; Quan, Linh M.; Barnard, Peter J.; Wilson, David J. D.; Hogan, Conor F.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4860
• a: 7.8792 ± 0.0004 Å
• b: 8.0025 ± 0.0003 Å
• c: 11.2111 ± 0.0005 Å
• α: 108.128 ± 0.004°
• β: 90.188 ± 0.004°
• γ: 112.214 ± 0.004°
• Cell volume: 616.05 ± 0.05 ų
• Cell temperature: 172.9 ± 0.2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0184
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No