Information card for entry 1503752

Structure parameters

• Formula: C56 H50 Cl3 Ir N4 O2 S4
• Calculated formula: C56 H50 Cl3 Ir N4 O2 S4
• SMILES: [Ir]123([n]4c(c5sc(c(C6=C(CCC6)c6cc(sc6C)c6ncccc6)c25)C)cccc4)([n]2c(c4sc(c(C5=C(CCC5)c5c(sc(c5)c5ncccc5)C)c34)C)cccc2)OC(=CC(=[O]1)C)C.ClC(Cl)Cl
• Title of publication: Near-infrared photochromic diarylethene iridium (III) complex.
• Authors of publication: Tan, Wenjuan; Zhang, Qiong; Zhang, Junji; Tian, He
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 161 - 164
• a: 11.5544 ± 0.0007 Å
• b: 14.9444 ± 0.0009 Å
• c: 17.0869 ± 0.001 Å
• α: 103.938 ± 0.001°
• β: 107.235 ± 0.001°
• γ: 99.474 ± 0.001°
• Cell volume: 2644.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No