Information card for entry 7108965

Structure parameters

• Formula: C40 H72 Cl Ho2 N8 Na3 O32
• Calculated formula: C40 H64 Cl Ho2 N8 Na3 O32
• SMILES: C1C[N]23CC[N]45[Ho]6783([N]1(CC[N]8(CC4)[C@H](C)C(O7)=O)[C@@H](C(O6)=O)C)(OC([C@H]2C)=O)([OH2])OC(=O)[C@H]5C.[Cl-].O.[Na+].O.[Na+].[N]123CC[N]45CC[N]67[C@H](C)C(=O)O[Ho]8356(OC(=O)[C@H]4C)(OC(=O)[C@H]2C)OC(=O)[C@@H](C)[N]8(CC1)CC7.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O
• Title of publication: Picture of a chelate in exchange: the crystal structure of NaHoDOTMA, a 'semi'-hydrated chelate
• Authors of publication: Katherine M. Payne; Edward J. Valente; Silvio Aime; Mauro Botta; Mark Woods
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2320
• a: 18.5845 ± 0.0003 Å
• b: 18.6061 ± 0.0006 Å
• c: 18.9964 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6568.7 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 7
• Space group number: 21
• Hermann-Mauguin space group symbol: C 2 2 2
• Hall space group symbol: C 2 2
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No