Information card for entry 2017818

Structure parameters

• Chemical name: <i>trans</i>-bis(<i>trans</i>-cyclohexane-1,2-diamine)bis(6-methyl-2,2,4- trioxo-3,4-dihydro-1,2,3-oxathiazin-3-ido)copper(II)
• Formula: C20 H36 Cu N6 O8 S2
• Calculated formula: C20 H36 Cu N6 O8 S2
• SMILES: [C@H]12CCCC[C@@H]1[NH2][Cu]1([NH2]2)[NH2][C@@H]2CCCC[C@H]2[NH2]1.C1(=O)N=S([O-])(=O)OC(=C1)C.C1(=O)C=C(OS(=O)([O-])=N1)C
• Title of publication: Structural properties of <i>trans</i>-cyclohexane-1,2-diamine complexes of copper(II) and zinc(II) acesulfamates
• Authors of publication: Şahin, Zarife Sibel; Sevindi, Fatma; İçbudak, Hasan; Işık, Şamil
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m314 - m318
• a: 7.3878 ± 0.0002 Å
• b: 22.2436 ± 0.0009 Å
• c: 8.655 ± 0.0003 Å
• α: 90°
• β: 93.716 ± 0.002°
• γ: 90°
• Cell volume: 1419.3 ± 0.08 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes