Information card for entry 7043659

Structure parameters

• Formula: C20 H54 Cl Cu4 N5 O24.5 P
• Calculated formula: C20 H54 Cl Cu4 N5 O24.5 P
• Title of publication: DOTA analogue with phosphinate-iminodiacetate pendant arm: modification of complex formation rate with a strongly chelating pendant
• Authors of publication: Prochazkova, Sona; Kubicek, Vojtech; Bohmova, Zuzana; Holà, Katerina; Kotek, Jan; Hermann, Petr
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.0847 ± 0.0005 Å
• b: 12.4493 ± 0.0005 Å
• c: 12.9847 ± 0.0005 Å
• α: 85.606 ± 0.002°
• β: 78.603 ± 0.002°
• γ: 86.931 ± 0.002°
• Cell volume: 1907.87 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No