Information card for entry 4075307

Structure parameters

• Formula: C45 H78 B21 Er2 Na O4
• Calculated formula: C45 H74 B21 Er2 Na O4
• SMILES: [Na]([O]1CCCC1)[O]1CCCC1.[Er]123456789%10([O]%11CCCC%11)[C]%11%12([c]%13%14[cH]%15[Er]%16%17%18%19%20%21%13([O]%13CCCC%13)([cH]%15[c]%13%16[c]%14%17cccc%13)([C]%13%14([c]%151[cH]2[cH]3[c]14cccc[c]5%151)[BH]12%18[CH]34[BH]5%15%19[BH]%16%17%20[BH]%18%21%13[BH]%13%19%141[BH]123[BH]245[BH]3%15%16[BH]%17%18%13[BH]%19123)[BH4]%10)[BH]126[CH]34[BH]567[BH]7%108[BH]89%11[BH]9%11%121[BH]123[BH]245[BH]367[BH]%1089[BH]%11123.c1(ccccc1)C
• 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: 33.105 ± 0.006 Å
• b: 40.435 ± 0.007 Å
• c: 17.226 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23059 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No