Information card for entry 4075048

Structure parameters

• Formula: C18 H23 Br Ir N S
• Calculated formula: C18 H23 Br Ir N S
• SMILES: [Ir]123(Br)(=C4Sc5c(N4CCC)cccc5)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Benzothiazolin-2-ylidene Complexes of Iridium(I)
• Authors of publication: Huynh, Han Vinh; Meier, Nicole; Pape, Tania; Hahn, F. Ekkehardt
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 3012
• a: 31.097 ± 0.006 Å
• b: 8.0329 ± 0.0016 Å
• c: 15.71 ± 0.003 Å
• α: 90°
• β: 117.387 ± 0.003°
• γ: 90°
• Cell volume: 3484.5 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No