Information card for entry 4081903

Structure parameters

• Formula: C24 H33.33 Cl Ir N3
• Calculated formula: C23 H31 Cl Ir N3
• SMILES: [Ir]12345(Cl)(=C6N(C=CN6c6nc(ccc16)C(C)(C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Effects of Hindrance in N-Pyridyl Imidazolylidenes Coordinated to Iridium on Structure and Catalysis
• Authors of publication: Specht, Zephen G.; Grotjahn, Douglas B.; Moore, Curtis E.; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6400
• a: 21.557 ± 0.004 Å
• b: 21.557 ± 0.004 Å
• c: 26.611 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10709 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No