Information card for entry 1567821

Structure parameters

• Formula: C25 H31 Au Br Cl Ir N5
• Calculated formula: C25 H31 Au Br Cl Ir N5
• SMILES: [Au](c1cn(c2ccc3c(c2)[Ir]2456(Br)([c]7([c]2([c]4([c]5([c]67C)C)C)C)C)=C2N(C=CN32)CC)n[n+]1CC)Cl
• Title of publication: Towards New Coordination Modes of 1,2,3-Triazolylidene: Controlled by the Nature of 1st Metalation in a Heteroditopic Bis-NHC Ligand
• Authors of publication: Rit, Arnab; Illam, Praseetha Mathoor; Tiwari, Chandra Shekhar
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.6523 ± 0.0009 Å
• b: 25.471 ± 0.003 Å
• c: 11.1422 ± 0.0012 Å
• α: 90°
• β: 104.835 ± 0.005°
• γ: 90°
• Cell volume: 2648 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No