Information card for entry 4079821

Structure parameters

• Formula: C29 H28 F7 Ir N6 O3 S
• Calculated formula: C29 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]C(C)(C)C)C#[N]C(C)(C)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: 9.7683 ± 0.0019 Å
• b: 16.1528 ± 0.0019 Å
• c: 21.538 ± 0.004 Å
• α: 90°
• β: 98.796 ± 0.014°
• γ: 90°
• Cell volume: 3358.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No