Information card for entry 4310692

Structure parameters

• Common name: mu-chloro-mu-[2,5-di(2-pyridyl)-1,3,4-thiadiazole] aquachlorocopper(II) dichlorocopper(II)
• Chemical name: mu-chloro-mu-[2,5-di(2-pyridyl)-1,3,4-thiadiazole] aquachlorocopper(II) dichlorocopper(II)
• Formula: C12 H10 Cl4 Cu2 N4 O S
• Calculated formula: C12 H10 Cl4 Cu2 N4 O S
• SMILES: [Cu]12([n]3c(c4sc5[n]([Cu](Cl)(Cl)([Cl]1)[n]1c5cccc1)n24)cccc3)(Cl)[OH2]
• Title of publication: Intermolecular Magnetic Couplings in the Dinuclear Copper(II) Complex μ-Chloro-μ-[2,5-bis(2-pyridyl)-1,3,4-thiadiazole] Aqua Chlorocopper(II) Dichlorocopper(II): Synthesis, Crystal Structure, and EPR and Magnetic Characterization
• Authors of publication: Fouad Bentiss; Michel Lagrenée; Olivier Mentré; Pierre Conflant; Hervé Vezin; Jean Pierre Wignacourt; Elizabeth M. Holt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1865 - 1873
• a: 9.296 ± 0.003 Å
• b: 9.933 ± 0.003 Å
• c: 10.412 ± 0.003 Å
• α: 79.054 ± 0.005°
• β: 82.478 ± 0.006°
• γ: 67.099 ± 0.005°
• Cell volume: 867.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No