Information card for entry 4075303

Structure parameters

• Formula: C56 H102 B20 Cl Er2 Na O8.5
• Calculated formula: C56 H102 B20 Cl Er2 Na O8.5
• SMILES: [Er]123456789%10([Cl][Er]%11%12%13%14%15%16%17%18([BH]%19%20[BH]%21%22%23[BH]%24%25%26[BH]%27([BH]%28%29%12[BH]%12%30%11[BH]%11%21([BH]%21%28%12[BH]%24%27%29[BH]%22%25%11%21)[CH]%18%20%23%30)[C]%17%19%26[c]%116[cH]7[c]68cccc[c]96[cH]%10%11)([O]6CCCC6)[c]6([cH]%13[c]7%14[c]%15(cccc7)[cH]%166)[C]674[BH]4[BH]89%10[BH]%11%127[BH]736[BH]362[BH]2%131[BH]18([BH]832[BH]%1176[BH]9%1218)[CH]54%10%13)[O]1CCCC1.[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1).O1CCCC1.O1CCCC1
• Title of publication: Synthesis and Structural Characterization of New Carboranyl-Indenyl Ligands and Their Lanthanide Complexes
• Authors of publication: Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2617
• a: 45.89 ± 0.004 Å
• b: 10.9493 ± 0.0009 Å
• c: 35.572 ± 0.003 Å
• α: 90°
• β: 121.648 ± 0.002°
• γ: 90°
• Cell volume: 15216 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1181
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.242
• Weighted residual factors for all reflections included in the refinement: 0.2602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No