Information card for entry 4079863

Structure parameters

• Formula: C28.25 H30.5 Br Cl0.5 Ir N4
• Calculated formula: C28.25 H30.5 Br Cl0.5 Ir N4
• Title of publication: A Noninnocent Cyclooctadiene (COD) in the Reaction of an “Ir(COD)(OAc)” Precursor with Imidazolium Salts
• Authors of publication: Rahaman, S. M. Wahidur; Dinda, Shrabani; Sinha, Arup; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 192
• a: 24.6864 ± 0.0006 Å
• b: 24.6864 ± 0.0006 Å
• c: 8.3649 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5097.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No