Information card for entry 1570551

Structure parameters

• Formula: C14 H30.5 Cl N3.5 O7 Tm0.5
• Calculated formula: C14 H30.5 Cl N3.5 O7 Tm0.5
• Title of publication: LnDOTA puppeteering: removing the water molecule and imposing tetragonal symmetry.
• Authors of publication: Manvell, Anna Schannong; Pfleger, Rouven; Bonde, Niels Andreas; Briganti, Matteo; Mattei, Carlo Andrea; Nannestad, Theis Brock; Weihe, Høgni; Powell, Annie K.; Ollivier, Jacques; Bendix, Jesper; Perfetti, Mauro
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 113 - 123
• a: 17.3929 ± 0.0006 Å
• b: 17.3929 ± 0.0006 Å
• c: 6.7672 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2047.17 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 100
• Hermann-Mauguin space group symbol: P 4 b m
• Hall space group symbol: P 4 -2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No