Information card for entry 4067068

Structure parameters

• Formula: C17 H24 Cl2 Ir N
• Calculated formula: C17 H24 Cl2 Ir N
• SMILES: [Ir]1234(Cl)(Cl)([NH2]c5ccc(cc5)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Orthometalated Amino-Carbene Derivatives of Iridium via Anilines and Terminal Alkynes
• Authors of publication: Kumaran, Elumalai; Sridevi, Venugopal Shanmugham; Leong, Weng Kee
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6417
• a: 7.6373 ± 0.0003 Å
• b: 10.1289 ± 0.0004 Å
• c: 12.916 ± 0.0005 Å
• α: 111.566 ± 0.001°
• β: 91.287 ± 0.001°
• γ: 98.66 ± 0.001°
• Cell volume: 915.31 ± 0.06 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: 0.0183
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No