Information card for entry 4336552

Structure parameters

• Formula: C26 H44 N9 O12 Tm
• Calculated formula: C26 H44 N9 O12 Tm
• SMILES: [Tm]12345([n]6c7cccc6C[NH]1[C@@H]1CCCC[C@H]1[NH]2Cc1[n]3c(ccc1)C[NH]4[C@@H]1CCCC[C@H]1[NH]5C7)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O
• Title of publication: Anion and Solvent Induced Chirality Inversion in Macrocyclic Lanthanide Complexes
• Authors of publication: Aleksandra Gerus; Katarzyna Ślepokura; Jerzy Lisowski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12450 - 12460
• a: 10.692 ± 0.003 Å
• b: 12.469 ± 0.003 Å
• c: 24.045 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3205.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0171
• Residual factor for significantly intense reflections: 0.0157
• Weighted residual factors for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No