Information card for entry 7112823

Structure parameters

• Formula: C15 H21 Cl Ir N
• Calculated formula: C15 H21 Cl Ir N
• SMILES: c1(c(C)ccc[n+]1C)[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl
• Title of publication: A simple, general route to 2-pyridylidene transition metal complexes.
• Authors of publication: Roselló-Merino, Marta; Díez, Josefina; Conejero, Salvador
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 48
• Pages of publication: 9247 - 9249
• a: 10.2207 ± 0.0002 Å
• b: 11.3062 ± 0.0001 Å
• c: 13.6376 ± 0.0002 Å
• α: 90°
• β: 110.736 ± 0.002°
• γ: 90°
• Cell volume: 1473.84 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No