Information card for entry 4064589

Structure parameters

• Formula: C85 H121 F3 Ir4 N8 O21 S
• Calculated formula: C85 H104 F3 Ir4 N8 O21 S
• SMILES: [Ir]123456([n]7cc[n]([Ir]89%10%11%12(OC(=O)c%13c8c(N)c8[Ir]%14%15%16%17([n]%18cc[n]([Ir]%19%20%21%22%23(OC(=O)c%24cc(c2c(N)c%19%24)C(=O)O1)[c]1([c]%23([c]%22([c]%21([c]%201C)C)C)C)C)cc%18)(OC(=O)c8c%13)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)cc7)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.c1(cc(cc(c1)C(=O)[O-])C(=O)[O-])N.CCOCC.C(C)N(CC)CC.FC(F)(F)S(=O)(=O)[O-].OC.O.O.OC.O
• Title of publication: Rational Design of Half-Sandwich Iridium Metallamacrocycles Assembled by C‒H Activation
• Authors of publication: Yu, Wei-Bin; Han, Ying-Feng; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 3090
• a: 23.67 ± 0.003 Å
• b: 17.8123 ± 0.0019 Å
• c: 24.342 ± 0.003 Å
• α: 90°
• β: 109.407 ± 0.002°
• γ: 90°
• Cell volume: 9680 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No