Information card for entry 2005003

Structure parameters

• Formula: C8 H14 Cl4 Cu N4 S2
• Calculated formula: C8 H14 Cl4 Cu N4 S2
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].s1cc([nH+]c1N)C.s1c([nH+]c(c1)C)N
• Title of publication: Bis(2-amino-4-chloromethylthiazolium) Tetrachlorocuprate at 200 and 100K and Bis(2-amino-4-methylthiazolium) Tetrachlorocuprate at 100K
• Authors of publication: Fernández, V.; Doadrio, J. C.; García-Granda, S.; Pertierra, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1412 - 1415
• a: 7.75 ± 0.003 Å
• b: 8.474 ± 0.003 Å
• c: 13.683 ± 0.007 Å
• α: 104.49 ± 0.04°
• β: 100.02 ± 0.03°
• γ: 102.83 ± 0.03°
• Cell volume: 822.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.0758
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No