Information card for entry 4301205

Structure parameters

• Formula: C21 H37 Cl2 N5 O11
• Calculated formula: C21 H37 Cl2 N5 O11
• SMILES: [NH+]1(CCN(CC[NH+](CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)Cc1n(=O)ccc(c1)C(=O)O.[Cl-].[Cl-].O.O
• Title of publication: Pyridine-N-oxide Analogues of DOTA and Their Gadolinium(III) Complexes Endowed with a Fast Water Exchange on the Square-Antiprismatic Isomer
• Authors of publication: Miloslav Polášek; Miroslava Šedinová; Jan Kotek; Luce Vander Elst; Robert N. Muller; Petr Hermann; Ivan Lukeš
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 455 - 465
• a: 8.1524 ± 0.0001 Å
• b: 25.3939 ± 0.0005 Å
• c: 13.5391 ± 0.0003 Å
• α: 90°
• β: 104.264 ± 0.0011°
• γ: 90°
• Cell volume: 2716.47 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No