Information card for entry 4339772

Structure parameters

• Formula: C62 H91 N26 O27 Yb3
• Calculated formula: C62 H91 N26 O27 Yb3
• SMILES: c12cccc3C[NH]4[C@@H]5CCCC[C@H]5[NH]5Cc6cccc7C[NH]8[C@@H]9CCCC[C@H]9[NH](C1)[Yb]19458([n]23)([n]67)(ON(=O)=[O]1)ON(=O)=[O]9.c12cccc3C[NH]4[C@@H]5CCCC[C@H]5[NH]5Cc6cccc7C[NH]8[C@@H]9CCCC[C@H]9[NH](C1)[Yb]19458([n]23)([n]67)(ON(=O)=[O]1)ON(=O)=[O]9.C(#N)C.C(#N)C.C(#N)C.C(#N)C.CC#N.[Yb]12345(ON(=O)=[O]1)(ON(=O)=[O]2)(ON(=O)=[O]3)([O]=N(=O)O4)ON(=O)=[O]5
• Title of publication: Lanthanide complexes of the chiral hexaaza macrocycle and its meso-type isomer: solvent-controlled helicity inversion.
• Authors of publication: Gregoliński, Janusz; Slepokura, Katarzyna; Lisowski, Jerzy
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 7923 - 7934
• a: 11.924 ± 0.003 Å
• b: 16.27 ± 0.004 Å
• c: 21.642 ± 0.004 Å
• α: 90°
• β: 105.47 ± 0.03°
• γ: 90°
• Cell volume: 4046.5 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No