Information card for entry 4307184

Structure parameters

• Formula: C39 H39 Er3 N6
• Calculated formula: C39 H39 Er3 N6
• SMILES: [Er]123456789(n%10cc[n](c%10)[Er]%10%11%12%13%14%15%16%17([n]%18ccn([Er]%19%20%21%22%23%24%25%26([n]%27ccn1c%27)([cH]1[cH]%19[cH]%20[cH]%21[cH]%221)[cH]1[cH]%23[cH]%24[cH]%25[cH]%261)c%18)([cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Facile Construction of Lanthanide Metallomacrocycles with the Bridging Imidazolate and Triazolate Ligands and Their Ring Expansions
• Authors of publication: Jie Zhang; Ruifang Cai; Zhenxia Chen; Xigeng Zhou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 321 - 327
• a: 8.291 ± 0.003 Å
• b: 13.404 ± 0.005 Å
• c: 18.008 ± 0.007 Å
• α: 76.802 ± 0.005°
• β: 87.691 ± 0.005°
• γ: 74.09 ± 0.005°
• Cell volume: 1873.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No