Information card for entry 2017819

Structure parameters

• Chemical name: <i>trans</i>-diaquabis(cyclohexane-1,2-diamine)zinc(II) 6-methyl-2,2,4- trioxo-3,4-dihydro-1,2,3-oxathiazin-3-ide dihydrate
• Formula: C20 H44 N6 O12 S2 Zn
• Calculated formula: C20 H44 N6 O12 S2 Zn
• SMILES: [C@@H]12CCCC[C@H]1[NH2][Zn]1([OH2])([NH2]2)([NH2][C@H]2CCCC[C@@H]2[NH2]1)[OH2].C1(=O)N=S([O-])(=O)OC(=C1)C.O.C1(=O)C=C(OS(=O)([O-])=N1)C.O
• 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: 6.7489 ± 0.0008 Å
• b: 8.8871 ± 0.0011 Å
• c: 13.5562 ± 0.0015 Å
• α: 73.476 ± 0.009°
• β: 80.522 ± 0.009°
• γ: 77.176 ± 0.009°
• Cell volume: 755.56 ± 0.16 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes