Information card for entry 7242573

Structure parameters

• Formula: C32 H22 Cl Ir N4 O
• Calculated formula: C32 H22 Cl Ir N4 O
• Title of publication: Unexpected ortho C‒H bond activation in coordinated 7,8-benzoquinoline: synthesis and characterisation of heteroleptic Ir(iii)-7,8-benzoquinoline complexes
• Authors of publication: Pradhan, Kahnu Charan; Kisan, Hemanta K.; Pal, Satyanarayan
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 12578 - 12582
• a: 9.2148 ± 0.0014 Å
• b: 28.241 ± 0.005 Å
• c: 10.6998 ± 0.0014 Å
• α: 90°
• β: 109.745 ± 0.004°
• γ: 90°
• Cell volume: 2620.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0636
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No