Information card for entry 7707806

Structure parameters

• Formula: C26 H49 Br0.5 Cl0.5 N8 Na O5
• Calculated formula: C26 H49 Br0.5 Cl0.5 N8 Na O5
• Title of publication: Lanthanide complexes of DOTA-nitroxide conjugates for redox imaging: spectroelectrochemistry, CEST, relaxivity, and cytotoxicity.
• Authors of publication: Mouchel Dit Leguerrier, D.; Barré, R; Ruet, Q.; Imbert, D.; Philouze, C.; Fries, P. H.; Martel-Frachet, V; Molloy, J. K.; Thomas, F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 31
• Pages of publication: 10826 - 10837
• a: 10.316 ± 0.002 Å
• b: 13.339 ± 0.003 Å
• c: 13.358 ± 0.003 Å
• α: 108.37 ± 0.03°
• β: 95.2 ± 0.03°
• γ: 97.87 ± 0.03°
• Cell volume: 1710.4 ± 0.7 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0962
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1995
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No