Information card for entry 4339771

Structure parameters

• Formula: C62 H91 Dy3 N26 O27
• Calculated formula: C62 H91 Dy3 N26 O27
• SMILES: [Dy]1234567([n]8c9cccc8C[NH]1[C@@H]1CCCC[C@H]1[NH]2Cc1[n]3c(ccc1)C[NH]4[C@@H]1CCCC[C@H]1[NH]5C9)(ON(=O)=[O]6)ON(=O)=[O]7.[Dy]1234567([n]8c9cccc8C[NH]1[C@@H]1CCCC[C@H]1[NH]2Cc1[n]3c(ccc1)C[NH]4[C@@H]1CCCC[C@H]1[NH]5C9)(ON(=O)=[O]6)ON(=O)=[O]7.[Dy]12345(ON(=O)=[O]1)(ON(=O)=[O]2)(ON(=O)=[O]3)([O]=N(=O)O4)ON(=O)=[O]5.N#CC.N#CC.N#CC.N#CC.N#CC
• 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: 11.98 ± 0.003 Å
• b: 16.215 ± 0.004 Å
• c: 21.707 ± 0.004 Å
• α: 90°
• β: 105.49 ± 0.03°
• γ: 90°
• Cell volume: 4063.5 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No