Information card for entry 4320306

Structure parameters

• Common name: [Tri-(3-methoxysalicylaldehydato)-di-m3-hydroxo-tetraaquo-1kO,2kO,3k2O=20 -di-(h2-nitrato)-trigadolinium(3+)]dinitrato-tetrahydrate.
• Formula: C24 H39 Gd3 N4 O31
• Calculated formula: C24 H39 Gd3 N4 O31
• SMILES: [Gd]123456([O]=Cc7c8[O]1[Gd]19%10%11([OH]3[Gd]3%12([OH]41)([O]2c1c([O]6C)cccc1C=[O]%12)([O]%11c1c([O]3C)cccc1C=[O]9)([OH2])[OH2])([O](c8ccc7)C)([O]=N(=O)O%10)[OH2])([O]=N(=O)O5)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O
• Title of publication: A Trinuclear Gadolinium Complex: Structure and Magnetic Properties
• Authors of publication: Jean-Pierre Costes; Françoise Dahan; Franck Nicodème
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5285 - 5287
• a: 12.226 ± 0.0011 Å
• b: 17.875 ± 0.0012 Å
• c: 19.1095 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4176.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No