Information card for entry 7003876

Structure parameters

• Formula: C26 H54 Br1.5 La N15.5 O14.5
• Calculated formula: C26 H30 Br1.464 La N15.606 O14.818
• Title of publication: A hexaaza macrocyclic ligand containing acetohydrazide pendants for Ln(iii) complexation in aqueous solution. Solid-state and solution structures and DFT calculations
• Authors of publication: Núñez, Cristina; Bastida, Rufina; Macías, Alejandro; Mato-Iglesias, Marta; Platas-Iglesias, Carlos; Valencia, Laura
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 29
• Pages of publication: 3841 - 3850
• a: 21.656 ± 0.002 Å
• b: 10.6477 ± 0.001 Å
• c: 21.655 ± 0.002 Å
• α: 90°
• β: 123.146 ± 0.001°
• γ: 90°
• Cell volume: 4180.8 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No