Information card for entry 7031611

Structure parameters

• Formula: C12 H9 Cl2 Cu N3 S
• Calculated formula: C12 H9 Cl2 Cu N3 S
• SMILES: [Cu]1(Cl)(Cl)[n]2ccccc2C2=[N]1Sc1c(N2)cccc1
• Title of publication: Synthesis and characterisation of first row transition metal complexes of functionalized 1,2,4-benzothiadiazines.
• Authors of publication: Clark, Ewan R.; Anwar, Muhammad U.; Leontowicz, Bryce J.; Beldjoudi, Yassine; Hayward, John J.; Chan, Wesley T. K.; Gavey, Emma L.; Pilkington, Melanie; Zysman-Colman, Eli; Rawson, Jeremy M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 34
• Pages of publication: 12996
• a: 9.0429 ± 0.0003 Å
• b: 22.3081 ± 0.0005 Å
• c: 7.1341 ± 0.0003 Å
• α: 90°
• β: 116.72 ± 0.003°
• γ: 90°
• Cell volume: 1285.48 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No