Information card for entry 4064588

Structure parameters

• Formula: C67 H94 Ir4 N4 O16
• Calculated formula: C67 H72 Ir4 N4 O16
• SMILES: [Ir]123456([n]7cc[n]([Ir]89%10%11%12(OC(=O)c%13c8cc8[Ir]%14%15%16%17([n]%18cc[n]([Ir]%19%20%21%22%23(OC(=O)c%24c%19cc2c(c%24)C(=O)O1)[c]1([c]%20([c]%21([c]%22([c]%231C)C)C)C)C)cc%18)(OC(=O)c8c%13)[c]1([c]%17([c]%16([c]%15([c]%141C)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.OC.OC.OC.O.O.O.O.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: 42.599 ± 0.006 Å
• b: 15.936 ± 0.002 Å
• c: 28.179 ± 0.004 Å
• α: 90°
• β: 126.362 ± 0.001°
• γ: 90°
• Cell volume: 15405 ± 4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.1
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No