Information card for entry 1514980

Structure parameters

• Formula: C31 H28 Fe O6 Pt S4
• Calculated formula: C31 H28 Fe O6 Pt S4
• SMILES: [Pt]1234[Fe]([O]=C(S2)c2ccccc2)([O]=C(S1)c1ccccc1)([O]=C(S4)c1ccccc1)([O]=C(S3)c1ccccc1)[OH2].C(=O)(C)C
• Title of publication: Antiferromagnetic coupling across a tetrametallic unit through noncovalent interactions
• Authors of publication: Dahl, Eric W.; Baddour, Frederick G.; Fiedler, Stephanie R.; Hoffert, Wesley A.; Shores, Matthew P.; Yee, Gordon T.; Djukic, Jean-Pierre; Bacon, Jeffrey W.; Rheingold, Arnold L.; Doerrer, Linda H.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 602
• a: 14.6379 ± 0.0006 Å
• b: 11.5625 ± 0.0005 Å
• c: 18.7162 ± 0.0008 Å
• α: 90°
• β: 96.152 ± 0.002°
• γ: 90°
• Cell volume: 3149.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No