Information card for entry 7711661

Structure parameters

• Chemical name: Ir3N3S3C66
• Formula: C85.66 H81.11 Cl7.46 Ir3 N3 S3
• Calculated formula: C85.668 H81.112 Cl7.464 Ir3 N3 S3
• Title of publication: PM-IRRAS and DFT investigation of the surface orientation of new Ir piano-stool complexes attached to Au (111)
• Authors of publication: Kubiak, Clifford P.; Miller, Christopher J.; Brunner, Felix M.; Kelly, H. Ray; Cheung, Po Ling; Torquato, Nicole A.; Gembicky, Milan; Okuno, Saya; Chan, Thomas; Batista, Victor S.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 45.563 ± 0.008 Å
• b: 18.693 ± 0.003 Å
• c: 21.023 ± 0.004 Å
• α: 90°
• β: 90.978 ± 0.004°
• γ: 90°
• Cell volume: 17903 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.091
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No