Information card for entry 7033306

Structure parameters

• Formula: C27 H36 Cu N6 O9 S
• Calculated formula: C27 H36 Cu N6 O9 S
• SMILES: [Cu]([OH2])(OC(=O)CCSCCC(=O)[O-])([n]1c2c([nH]c1)cccc2)([n]1c2ccccc2[nH]c1)[n]1c2ccccc2[nH]c1.O.O.O.O
• Title of publication: Naked-eye detection and thermochromic properties of Cu(II)-3,3'-thiodipropionate complexes with benzimidazole.
• Authors of publication: Arıcı, Mürsel; Yeşilel, Okan Zafer; Taş, Murat
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 4
• Pages of publication: 1627 - 1635
• a: 37.162 ± 0.005 Å
• b: 8.603 ± 0.005 Å
• c: 20.236 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.733 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6356 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2281
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No