Information card for entry 7031901

Structure parameters

• Formula: C24 H18 Cl2 Cu N6 S2
• Calculated formula: C24 H18 Cl2 Cu N6 S2
• SMILES: [Cu]12(Cl)(Cl)([n]3ccccc3C3=[N]1Sc1c(N3)cccc1)[n]1ccccc1C1=[N]2Sc2c(N1)cccc2
• 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: 9.89 ± 0.002 Å
• b: 13.18 ± 0.003 Å
• c: 18.563 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2419.7 ± 0.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7031609
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No