Information card for entry 4301498

Structure parameters

• Formula: C86 H112 B3 Er3 N27 O2
• Calculated formula: C86 H112 B3 Er3 N27 O2
• SMILES: [Er]1234567([n]8n([BH](n9[n]1c(cc9C)C)n1[n]2c(cc1C)C)c(C)cc8C)([n]1[nH][n]([Er]289%10%11%12([n]%13n([BH](n%14[n]2c(cc%14C)C)n2[n]8c(cc2C)C)c(C)cc%13C)([n]2[nH][n]([Er]8%13%14%15%16%17([n]%18n([BH](n%19[n]8c(cc%19C)C)n8[n]%13c(cc8C)C)c(C)cc%18C)([n]8[nH][n]3c3ccccc83)[cH]3[cH]%14[cH]%15[cH]%16[cH]%173)c3ccccc23)[cH]2[cH]9[cH]%10[cH]%11[cH]%122)c2ccccc12)[cH]1[cH]7[cH]6[cH]5[cH]41.O1CCCC1.O1CCCC1
• Title of publication: Synthesis of Mixed Cp/TpMe2 Lanthanide Complexes from Lanthanocene Precursors and their Structures and Reactivities
• Authors of publication: Fuyan Han; Jie Zhang; Yanan Han; Zhengxing Zhang; Zhenxia Chen; Linhong Weng; Xigeng Zhou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1774 - 1781
• a: 14.693 ± 0.005 Å
• b: 22.729 ± 0.007 Å
• c: 28.708 ± 0.009 Å
• α: 90°
• β: 100.926 ± 0.004°
• γ: 90°
• Cell volume: 9413 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0759
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No