Information card for entry 4075049

Structure parameters

• Formula: C18 H21 Br Ir N S
• Calculated formula: C18 H21 Br Ir N S
• SMILES: [Ir]12345(Br)(=C6N(c7c(cccc7)S6)C[CH]1=[CH2]2)[CH]1=[CH]3CC[CH]4=[CH]5CC1
• 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: 15.998 ± 0.003 Å
• b: 13.005 ± 0.002 Å
• c: 16.687 ± 0.003 Å
• α: 90°
• β: 106.774 ± 0.003°
• γ: 90°
• Cell volume: 3324.1 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No