Information card for entry 4082693

Structure parameters

• Formula: C17 H20 Cl2 Ir N
• Calculated formula: C17 H20 Cl2 Ir N
• SMILES: [Ir]12345(Cl)([n]6ccccc6C(=C1)Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: N-Metallacycles from [Cp*MX2]2and Alkynylpyridines: Synthesis, Reaction Pathway, and Aromaticity
• Authors of publication: Teo, Jing Wei; Sridevi, Venugopal Shanmugham; Leong, Weng Kee
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 5
• Pages of publication: 1174
• a: 8.1568 ± 0.0016 Å
• b: 8.2765 ± 0.0017 Å
• c: 14.305 ± 0.003 Å
• α: 77.71 ± 0.03°
• β: 74.99 ± 0.03°
• γ: 64.67 ± 0.03°
• Cell volume: 837.3 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0243
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No