Information card for entry 7035875

Structure parameters

• Formula: C72 H52 Br6 Er2 N4 O18
• Calculated formula: C72 H52 Br6 Er2 N4 O18
• SMILES: C1(c2c(ccc(c2)OC)Br)=[O][Er]2345([n]6cccc7c6c6[n]2cccc6cc7)(OC(=[O][Er]26(O1)([n]1cccc7c1c1[n]2cccc1cc7)([O]=C(c1c(ccc(c1)OC)Br)O5)(OC(=[O]4)c1c(Br)ccc(OC)c1)[O]=C(O6)c1cc(OC)ccc1Br)c1c(Br)ccc(c1)OC)[O]=C(O3)c1cc(OC)ccc1Br
• Title of publication: Preparation, characterization and properties of four new trivalent lanthanide complexes constructed using 2-bromine-5-methoxybenzoic acid and 1,10-phenanthroline.
• Authors of publication: Zong, Guang-Cai; Huo, Jian-Xia; Ren, Ning; Zhang, Jian-Jun; Qi, Xiao-Xia; Gao, Jie; Geng, Li-Na; Wang, Shu-Ping; Shi, Shi-Kao
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 33
• Pages of publication: 14877 - 14886
• a: 12.3319 ± 0.0013 Å
• b: 13.0886 ± 0.0014 Å
• c: 13.1255 ± 0.0011 Å
• α: 61.535 ± 0.001°
• β: 74.326 ± 0.001°
• γ: 77.266 ± 0.002°
• Cell volume: 1782.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1904
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.1936
• Weighted residual factors for all reflections included in the refinement: 0.2425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No