Information card for entry 4076226

Structure parameters

• Formula: C68 H128 B20 Er2 K2 N4 O12
• Calculated formula: C68 H128 B20 Er2 K2 N4 O12
• SMILES: [BH]1234[BH]567[CH]89[BH]%10%11%12%13[BH]%14%15%16%17[BH]%18%19%20[BH]%211([C]12%19CC[N](C)([Er]2479%12%17%181([N]#CC)[BH]1479[BH]%12%17%182[BH]2%19%22[BH]%23%24%25[BH]%26%27%28[BH]%29%30%31[CH]1([BH]14%29[BH]4%23%26%31[BH]7%121[BH]%17%19%244)[Er]1%13%149%18%22%27%30([C]2%25%28CC[N]1(C)C)[N]#CC)C)[BH]1235[BH]68%10[BH]%11%151[BH]%16%20%212.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.c1(ccccc1)C.c1(ccccc1)C.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Synthesis, Structural Characterization, and Reactivity of 13-Vertex Lanthanacarboranes Bearing η7-arachno-Carboranyl Ligands
• Authors of publication: Cheung, Mak-Shuen; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 18
• Pages of publication: 4468
• a: 10.6328 ± 0.0005 Å
• b: 16.3658 ± 0.0008 Å
• c: 26.4922 ± 0.0013 Å
• α: 90°
• β: 100.298 ± 0.001°
• γ: 90°
• Cell volume: 4535.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1022
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No