Information card for entry 4301204

Structure parameters

• Formula: C40 H109 Br3 N10 Na O36.5
• Calculated formula: C40 H68 Br3 N10 Na O16
• SMILES: [Br-].[Br-].[Br-].[Na]12([OH2])([O]=C(CN3CC[NH+](CCN(CC[NH+](CC3)CC(=O)O1)CC(=O)O)Cc1n(=O)cccc1)O)([OH2])[O]=C(CN1CC[NH+](CCN(CC[NH+](CC1)CC(=O)O2)CC(=O)O)Cc1n(=O)cccc1)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: 19.5706 ± 0.0004 Å
• b: 16.6197 ± 0.0004 Å
• c: 12.7137 ± 0.0003 Å
• α: 90°
• β: 129.997 ± 0.001°
• γ: 90°
• Cell volume: 3167.92 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No