Information card for entry 7110624

Structure parameters

• Chemical name: Dodecakis(N,N-diisopropylcarbamato)tetragadolinium(iii)
• Formula: C84 H168 Gd4 N12 O24
• Calculated formula: C84 H168 Gd4 N12 O24
• SMILES: C1(=[O]2[Gd]3456([O]=C(N(C(C)C)C(C)C)O6)OC(=[O]6[Gd]789([O]=C(N(C(C)C)C(C)C)O9)(O1)[O]1C(=[O][Gd]92([O]=C(N(C(C)C)C(C)C)O9)([O]3C(N(C(C)C)C(C)C)=[O][Gd]261([O]=C(N(C(C)C)C(C)C)O2)([O]=C(O4)N(C(C)C)C(C)C)OC(N(C(C)C)C(C)C)=[O]8)(OC(N(C(C)C)C(C)C)=[O]7)OC(N(C(C)C)C(C)C)=[O]5)N(C(C)C)C(C)C)N(C(C)C)C(C)C)N(C(C)C)C(C)C
• Title of publication: Isotypical N,N-dialkylcarbamato lanthanide complexes covering a range of 11 atomic numbers: direct experimental assessment of the lanthanide contraction in trivalent molecular compounds
• Authors of publication: Abram, Ulrich; Dell’Amico, Daniela Belli; Calderazzo, Fausto; Porta, Cinzia Della; Merigo, Alessandra; Englert, Ulli; Marchetti, Fabio
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 20
• Pages of publication: 2053
• a: 29.041 ± 0.008 Å
• b: 19.676 ± 0.002 Å
• c: 23.17 ± 0.008 Å
• α: 90°
• β: 107.52 ± 0.01°
• γ: 90°
• Cell volume: 12625 ± 6 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections: 0.1332
• Weighted residual factors for significantly intense reflections: 0.1209
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for significantly intense reflections: 1.267
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No