Information card for entry 1564824

Structure parameters

• Formula: C16 H36 Gd2 N14 O26
• Calculated formula: C16 H36 Gd2 N14 O26
• SMILES: C12N(C3C(N1C)N(C(N3C)=[O][Gd]134([O]=C5N(C6C(N5C)N(C(N6C)=[O][Gd]567([O]=2)([O]=N(=O)O5)(ON(=O)=[O]7)(ON(=[O]6)=O)[OH2])C)C)([O]=N(=O)O1)(ON(=O)=[O]3)(ON(=[O]4)=O)[OH2])C)C.O.O
• Title of publication: Crystal structure of a new binuclear complex of bis(2,4,6,8-tetramethyl-2,4,6,8-tetraazabicyclo(3.3.0)octane -3,7-dione-O, O)-diaqua-hexakis(nitrato-O,O)-digadolinium(III) monohydrate
• Authors of publication: Netreba, E.E.; Somov, N.V.
• Journal of publication: Journal of Structural Chemistry
• Year of publication: 2017
• Journal volume: 58
• Journal issue: 4
• Pages of publication: 838 - 842
• a: 10.3861 ± 0.0002 Å
• b: 10.8047 ± 0.0001 Å
• c: 21.2707 ± 0.0004 Å
• α: 90°
• β: 128.413 ± 0.003°
• γ: 90°
• Cell volume: 1870.32 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0207
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No