Information card for entry 7005339

Structure parameters

• Formula: C116 H152 Er4 N12 S4
• Calculated formula: C116 H152 Er4 N12 S4
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Er]167892345([cH]2[cH]7[cH]8[cH]9[cH]62)[N](c2ccc(S[Er]3456789%10([N](c%11ccc(S[Er]%12%13%14%15%16%17%18%19([cH]%20[cH]%12[cH]%13[cH]%14[cH]%15%20)([cH]%12[cH]%16[cH]%17[cH]%18[cH]%19%12)[N](c%12ccc(S[Er]%13%14%15%16%17%18%19%20([N](c%21ccc(S1)cc%21)=C(NC1CCCCC1)NC1CCCCC1)([cH]1[cH]%16[cH]%15[cH]%14[cH]%131)[cH]1[cH]%17[cH]%18[cH]%19[cH]%201)cc%12)=C(NC1CCCCC1)NC1CCCCC1)cc%11)=C(NC1CCCCC1)NC1CCCCC1)([cH]1[cH]6[cH]5[cH]4[cH]31)[cH]1[cH]7[cH]8[cH]9[cH]%101)cc2)=C(NC1CCCCC1)NC1CCCCC1
• Title of publication: Facile construction of novel organolanthanide square-planar macrocycles through addition of carbodiimide to an amino group.
• Authors of publication: Ma, Liping; Zhang, Jie; Cai, Ruifang; Chen, Zhenxia; Zhou, Xigeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 25
• Pages of publication: 2718 - 2722
• a: 29.382 ± 0.003 Å
• b: 16.9543 ± 0.0019 Å
• c: 30.951 ± 0.004 Å
• α: 90°
• β: 111.8 ± 0.001°
• γ: 90°
• Cell volume: 14316 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.2444
• Weighted residual factors for all reflections included in the refinement: 0.3088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No