Information card for entry 4504695

Structure parameters

• Common name: tetrakis(imdiazole)tetrakis(N-saccharinato) tetrakis(N,O-saccharinato)biscopper(II)
• Chemical name: Bis[μ-1,2-benzisothiazol-3(2H)-one 1,1-dioxido-κN:κO]bis{[1,2-benzisothiazol-3(2H)-one 1,1-dixoido-κN]bis(imidazole)copper(II)}
• Formula: C40 H32 Cu2 N12 O12 S4
• Calculated formula: C40 H32 Cu2 N12 O12 S4
• SMILES: C1(=O)c2ccccc2S(=O)(=O)N1[Cu]1([n]2c[nH]cc2)([n]2c[nH]cc2)[N]2=C(c3ccccc3S2(=O)=O)O[Cu](N2C(=O)c3ccccc3S2(=O)=O)([N]2=C(c3ccccc3S2(=O)=O)O1)([n]1c[nH]cc1)[n]1c[nH]cc1
• Title of publication: Thermally Induced Saccharinate Ligand Flips Close to Ambient Temperature
• Authors of publication: Naumov, Panče; Jovanovski, Gligor; Sakurai, Kenji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 815
• a: 11.0793 ± 0.0012 Å
• b: 11.4698 ± 0.0013 Å
• c: 17.067 ± 0.002 Å
• α: 90°
• β: 95.433 ± 0.002°
• γ: 90°
• Cell volume: 2159.1 ± 0.4 ų
• Cell temperature: 243 ± 1 K
• Ambient diffraction temperature: 243 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No