Information card for entry 4079822

Structure parameters

• Formula: C37 H28 F7 Ir N6 O3 S
• Calculated formula: C37 H28 F7 Ir N6 O3 S
• SMILES: [Ir]12([n]3n(ccc3)c3c(F)cc(F)cc13)([n]1n(c3c2cc(F)cc3F)ccc1)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Extreme Tuning of Redox and Optical Properties of Cationic Cyclometalated Iridium(III) Isocyanide Complexes
• Authors of publication: Shavaleev, Nail M.; Monti, Filippo; Scopelliti, Rosario; Baschieri, Andrea; Sambri, Letizia; Armaroli, Nicola; Grätzel, Michael; Nazeeruddin, Mohammad K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 460
• a: 33.321 ± 0.015 Å
• b: 13.588 ± 0.002 Å
• c: 17.206 ± 0.002 Å
• α: 90°
• β: 106.519 ± 0.014°
• γ: 90°
• Cell volume: 7469 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No