Information card for entry 7005337

Structure parameters

• Formula: C92 H120 Er4 N12 S4
• Calculated formula: C92 H120 Er4 N12 S4
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Er]167892345([cH]2[cH]1[cH]6[cH]7[cH]82)Sc1ccc(cc1)[NH](C(=N\C(C)C)/NC(C)C)[Er]12345678([cH]%10[cH]3[cH]4[cH]2[cH]1%10)([cH]1[cH]5[cH]6[cH]7[cH]81)Sc1ccc(cc1)[NH](/C(=N/C(C)C)NC(C)C)[Er]12345678([cH]%10[cH]4[cH]1[cH]2[cH]3%10)([cH]1[cH]5[cH]6[cH]7[cH]81)Sc1ccc(cc1)[NH](C(=N\C(C)C)/NC(C)C)[Er]12345678([cH]%10[cH]1[cH]2[cH]3[cH]4%10)([cH]1[cH]5[cH]6[cH]7[cH]81)Sc1ccc(cc1)[NH]9/C(=N/C(C)C)NC(C)C
• 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: 15.6756 ± 0.001 Å
• b: 15.6756 ± 0.001 Å
• c: 21.494 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5281.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1415
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.2506
• Weighted residual factors for all reflections included in the refinement: 0.2766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No