Information card for entry 1567828

Structure parameters

• Formula: C50 H66 I4 Ir2 N10 O
• Calculated formula: C50 H66 I4 Ir2 N10 O
• 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: 10.1579 ± 0.0003 Å
• b: 12.7784 ± 0.0003 Å
• c: 22.2614 ± 0.0005 Å
• α: 95.693 ± 0.002°
• β: 98.958 ± 0.001°
• γ: 94.414 ± 0.002°
• Cell volume: 2827.66 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No