Information card for entry 7049687

Structure parameters

• Formula: C29 H36 Cl3 I Ir N3 O2
• Calculated formula: C29 H36 Cl3 I Ir N3 O2
• Title of publication: 4-Halo-1,2,3-triazolylidenes: stable carbenes featuring halogen bonding.
• Authors of publication: Xu, Xingyu; Zhang, Zengyu; Huang, Shiqing; Cao, Lei; Liu, Wei; Yan, Xiaoyu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 20
• Pages of publication: 6931 - 6941
• a: 10.7391 ± 0.0007 Å
• b: 20.1341 ± 0.0015 Å
• c: 15.7287 ± 0.001 Å
• α: 90°
• β: 100.473 ± 0.002°
• γ: 90°
• Cell volume: 3344.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.01 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No