Information card for entry 7123122

Structure parameters

• Chemical name: Ni58L
• Formula: C33 H37 F15 N6 Ni O6 S
• Calculated formula: C33 H37 F15 N6 Ni O6 S
• Title of publication: Reinforced Ni(II)-cyclam derivatives as dual 1H/19F MRI Probes
• Authors of publication: Pujales-Paradela, Rosa; Savić, Tanja; Brandariz, Isabel; Pérez-Lourido, Paulo; Angelovski, Goran; Esteban, David; Platas-Iglesias, Carlos
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 11.0932 ± 0.0007 Å
• b: 12.2717 ± 0.0008 Å
• c: 15.5846 ± 0.0009 Å
• α: 71.548 ± 0.002°
• β: 88.206 ± 0.002°
• γ: 72.064 ± 0.002°
• Cell volume: 1909.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.95 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No