Information card for entry 2010799

Structure parameters

• Formula: C21 H39 Gd N3 Na5 O31
• Calculated formula: C21 H6 Gd N3 Na5 O31
• SMILES: [Gd]123456([n]7c(cc(cc7C(=O)O2)[O-])C(=O)O1)([n]1c(cc(cc1C(=O)O4)[O-])C(=O)O3)[n]1c(C(=O)O5)cc(cc1C(=O)O6)[O-].[Na+].O.O.[Na+].O.O.O.O.O.[Na+].O.[Na+].[Na+].O.O.O.O.O.O.O.O
• Title of publication: The sodium salt of a tris(tridentate anion)gadolinium(III) complex: pentasodium bis[chelidamato(3{-})][chelidamato(2{-})]gadolinate(III) hexadecahydrate
• Authors of publication: Hall, Annegret K.; Harrowfield, Jack M.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 407 - 411
• a: 12.748 ± 0.003 Å
• b: 16.508 ± 0.009 Å
• c: 19.19 ± 0.016 Å
• α: 90°
• β: 97.5 ± 0.05°
• γ: 90°
• Cell volume: 4004 ± 4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections: 1.542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.606
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No