Information card for entry 7046020

Structure parameters

• Formula: C78 H110 F12 Ir6 N8 O24 S4
• Calculated formula: C78 H98 F12 Ir6 N8 O24 S4
• Title of publication: Controllable assembly of rectangular macrocycles bearing different numbers of unsaturated sites based on half-sandwich iridium fragments.
• Authors of publication: Dang, Li-Long; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 18
• Pages of publication: 6378 - 6385
• a: 17.2426 ± 0.001 Å
• b: 12.2074 ± 0.0007 Å
• c: 24.909 ± 0.0014 Å
• α: 90°
• β: 100.386 ± 0.002°
• γ: 90°
• Cell volume: 5157.1 ± 0.5 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: 0.0541
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No