Information card for entry 7024679

Structure parameters

• Formula: C36 H38 Gd2 O16 S6
• Calculated formula: C36 H30 Gd2 O16 S6
• SMILES: C1(Cc2ccsc2)=[O][Gd]234(O1)(OC(=[O]2)Cc1cscc1)([OH2])([O](C(=[O]4)Cc1cscc1)[Gd]124([O]3C(=[O]1)Cc1cscc1)([O]=C(Cc1ccsc1)O2)(OC(=[O]4)Cc1cscc1)([OH2])[OH2])[OH2]
• Title of publication: Intramolecular ferro- and antiferromagnetic interactions in oxo-carboxylate bridged digadolinium(III) complexes.
• Authors of publication: Cañadillas-Delgado, Laura; Fabelo, Oscar; Pasán, Jorge; Delgado, Fernando S.; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 31
• Pages of publication: 7286 - 7293
• a: 8.95 ± 0.0003 Å
• b: 14.1933 ± 0.0004 Å
• c: 17.8465 ± 0.0007 Å
• α: 90°
• β: 100.754 ± 0.001°
• γ: 90°
• Cell volume: 2227.23 ± 0.13 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No