Information card for entry 7032646

Structure parameters

• Chemical name: 3a
• Formula: C95 H138 B20 F12 Ir4 N8 O28 S4
• Calculated formula: C88 H108 B20 F12 Ir4 N8 O24 S4
• Title of publication: Construction of iridium and rhodium cyclometalated macrocycles based on p-carborane and N,N'-donor bridging ligands.
• Authors of publication: Shen, Xu-Yu; Zhang, Long; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 45
• Pages of publication: 17200 - 17208
• a: 17.7262 ± 0.0018 Å
• b: 25.171 ± 0.003 Å
• c: 27.215 ± 0.003 Å
• α: 90°
• β: 95.667 ± 0.002°
• γ: 90°
• Cell volume: 12084 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.1265
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No