Information card for entry 7019622

Structure parameters

• Formula: C26 H41 Cl6 Ir N3 O4
• Calculated formula: C26 H41 Cl6 Ir N3 O4
• SMILES: [Ir]1234(Cl)(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)=C1N(C)C(=CN1C)CC(C(=O)OC)NC(=O)OC(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Stereospecific synthesis and catalytic activity of l-histidylidene metal complexes.
• Authors of publication: Monney, Angèle; Alberico, Elisabetta; Ortin, Yannick; Müller-Bunz, Helge; Gladiali, Serafino; Albrecht, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 29
• Pages of publication: 8813 - 8821
• a: 8.464 ± 0.0002 Å
• b: 12.6916 ± 0.0004 Å
• c: 17.2532 ± 0.0005 Å
• α: 74.079 ± 0.003°
• β: 85.089 ± 0.002°
• γ: 70.787 ± 0.003°
• Cell volume: 1682.98 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No