Information card for entry 4328110

Structure parameters

• Formula: C78 H68 F6 Ir2 N12 O6 S2
• Calculated formula: C78 H68 F6 Ir2 N12 O6 S2
• SMILES: c1cccc2[n]1[Ir]13([n]4ccccc4c4ccccc14)([n]1ccc(CCc4cc[n](cc4)[Ir]45([n]6ccccc6c6ccccc46)([n]4ccccc4c4ccccc54)[n]4ccc(CCc5cc[n]3cc5)cc4)cc1)c1c2cccc1.C(#N)C.CC#N.FC(S(=O)(=O)[O-])(F)F.C(F)(F)(F)S(=O)(=O)[O-].C(#N)C.C(#N)C
• Title of publication: Ligand-Bridged Dinuclear Cyclometalated IrIII Complexes: From Metallamacrocycles to Discrete Dimers
• Authors of publication: Vadapalli Chandrasekhar; Tanima Hajra; Jitendra K. Bera; S.M. Wahidur Rahaman; Nisa Satumtira; Oussama Elbjeirami; Mohammad A. Omary
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1319 - 1329
• a: 21.1749 ± 0.0017 Å
• b: 19.4858 ± 0.0017 Å
• c: 19.0358 ± 0.0017 Å
• α: 90°
• β: 97.544 ± 0.002°
• γ: 90°
• Cell volume: 7786.4 ± 1.2 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: 0.0524
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No