Information card for entry 7223477

Structure parameters

• Common name: Copper NOTI-MeH complex perchlorate/trifluoroacetate
• Formula: C46 H77 Cl5 Cu2 F6 N18 O28
• Calculated formula: C46 H77 Cl5 Cu2 F6 N18 O28
• Title of publication: Synthesis,64Cu-labeling and PET imaging of 1,4,7-triazacyclononane derived chelators with pendant azaheterocyclic arms
• Authors of publication: Gotzmann, Carla; Braun, Friederike; Bartholomä, Mark D
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.7732 ± 0.0002 Å
• b: 18.8231 ± 0.0004 Å
• c: 19.6569 ± 0.0005 Å
• α: 62.691 ± 0.001°
• β: 75.178 ± 0.001°
• γ: 78.202 ± 0.001°
• Cell volume: 3406.35 ± 0.13 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0688
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No