Information card for entry 4068158

Structure parameters

• Formula: C26 H28 Cl2 Ir N5
• Calculated formula: C26 H28 Cl2 Ir N5
• SMILES: [Ir]1234(Cl)(Cl)([n]5cn(c6c5cccc6)c5nnn(c5)Cc5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Triazoles from N-Alkynylheterocycles and Their Coordination to Iridium
• Authors of publication: Burley, Glenn A.; Boutadla, Youcef; Davies, David L.; Singh, Kuldip
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 1112
• a: 8.0303 ± 0.0015 Å
• b: 11.343 ± 0.002 Å
• c: 14.297 ± 0.003 Å
• α: 108.073 ± 0.003°
• β: 98.709 ± 0.003°
• γ: 90.588 ± 0.003°
• Cell volume: 1221.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No