Information card for entry 7034323

Structure parameters

• Formula: C22 H27 Cl2 Ir N6 O
• Calculated formula: C22 H27 Cl2 Ir N6 O
• SMILES: [Ir]12([n]3n(C(n4[n]1c(cc4C)C)C(=O)N2[C@H](c1ccccc1)C)c(C)cc3C)([N]#CC)(Cl)Cl
• Title of publication: Synthesis of new heteroscorpionate iridium(i) and iridium(iii) complexes.
• Authors of publication: Roa, A. E.; Campos, J.; Paneque, M.; Salazar, V.; Otero, A.; Lara-Sánchez, A; Rodríguez, A M; López-Solera, I; Gómez, M V
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 6987 - 6998
• a: 10.4264 ± 0.0005 Å
• b: 17.409 ± 0.0008 Å
• c: 27.1794 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4933.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No