Information card for entry 7025101

Structure parameters

• Formula: C104 H96 F12 Ir4 N4 O20 S4
• Calculated formula: C102 H96 F6 Ir4 N4 O14 S2
• Title of publication: Self-assembled half-sandwich Ir, Rh-based organometallic molecular boxes for reversible trapping of halocarbon molecules.
• Authors of publication: Han, Ying-Feng; Fei, Yue; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3976 - 3984
• a: 16.741 ± 0.007 Å
• b: 16.323 ± 0.007 Å
• c: 22.861 ± 0.01 Å
• α: 90°
• β: 107.395 ± 0.006°
• γ: 90°
• Cell volume: 5961 ± 4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.773
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No