Information card for entry 4504696

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: c12ccccc1S(=O)(=O)N([Cu]1([n]3c[nH]cc3)([N]3=C(c4ccccc4S3(=O)=O)O[Cu](N3C(=O)c4ccccc4S3(=O)=O)([N]3=C(c4ccccc4S3(=O)=O)O1)([n]1c[nH]cc1)[n]1c[nH]cc1)[n]1c[nH]cc1)C2=O
• 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: 11.0797 ± 0.0018 Å
• b: 11.4656 ± 0.0018 Å
• c: 17.07 ± 0.003 Å
• α: 90°
• β: 95.461 ± 0.004°
• γ: 90°
• Cell volume: 2158.7 ± 0.6 ų
• Cell temperature: 258 ± 1 K
• Ambient diffraction temperature: 258 ± 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: 0.0818
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No