Information card for entry 7003875

Structure parameters

• Formula: C26 H42 N14 O4
• Calculated formula: C26 H42 N14 O4
• 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: 6.7622 ± 0.0002 Å
• b: 9.1199 ± 0.0003 Å
• c: 12.142 ± 0.0003 Å
• α: 101.326 ± 0.002°
• β: 103.901 ± 0.002°
• γ: 97.016 ± 0.002°
• Cell volume: 701.35 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No