Information card for entry 4075047

Structure parameters

• Formula: C15 H17 Br Ir N S
• Calculated formula: C15 H17 Br Ir N S
• SMILES: [Ir]123(Br)([n]4csc5c4cccc5)[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: 20.455 ± 0.006 Å
• b: 11.712 ± 0.003 Å
• c: 14.63 ± 0.004 Å
• α: 90°
• β: 123.502 ± 0.004°
• γ: 90°
• Cell volume: 2922.6 ± 1.4 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: 0.0339
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No