Information card for entry 4332008

Structure parameters

• Formula: C12 H8 Cl4 Cu N2 S4
• Calculated formula: C12 H8 Cl4 Cu N2 S4
• SMILES: n1[s+]c2ccccc2s1.[Cu](Cl)(Cl)([Cl-])[Cl-].c12ccccc2sn[s+]1
• Title of publication: Structural and Magnetic Properties of [BDTA]2[MCl4] [M = Cu (1), Co (2), and Mn (3)], Revealing anS=1/2Square-Lattice Antiferromagnet with Weak Magnetic Exchange
• Authors of publication: Staniland, Sarah S.; Harrison, Andrew; Robertson, Neil; Kamenev, Konstantin V.; Parsons, Simon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 5767 - 5773
• a: 8.2295 ± 0.0003 Å
• b: 8.2295 ± 0.0003 Å
• c: 25.681 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1739.24 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No