Information card for entry 7001127

Structure parameters

• Formula: C17 H39.5 N4 O16.25 P3
• Calculated formula: C17 H39.5 N4 O16.25 P3
• Title of publication: Gd(iii) complex of a monophosphinate-bis(phosphonate) DOTA analogue with a high relaxivity; Lanthanide(iii) complexes for imaging and radiotherapy of calcified tissues
• Authors of publication: Vitha, Tomáš; Kubíček, Vojtěch; Kotek, Jan; Hermann, Petr; Vander Elst, Luce; Muller, Robert N.; Lukeš, Ivan; Peters, Joop A.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 17
• Pages of publication: 3204 - 3214
• a: 8.7894 ± 0.0001 Å
• b: 24.6443 ± 0.0003 Å
• c: 12.7837 ± 0.0001 Å
• α: 90°
• β: 95.0428 ± 0.0006°
• γ: 90°
• Cell volume: 2758.34 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No