Information card for entry 4328045

Structure parameters

• Formula: C20 H24 N10 O4 S2 Zn
• Calculated formula: C20 H24 N10 O4 S2 Zn
• SMILES: [Zn]1([n]2c(nccc2)[N-]S(=O)(=O)c2ccc(N)cc2)([n]2c(nccc2)N1S(=O)(=O)c1ccc(N)cc1)([NH3])[NH3]
• Title of publication: Switching from Bonding to Nonbonding: Temperature-Dependent Metal Coordination in a Zinc(II) Sulfadiazine Complex
• Authors of publication: Fangfang Pan; Ruimin Wang; Ulli Englert
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 769 - 771
• a: 13.879 ± 0.005 Å
• b: 12.582 ± 0.004 Å
• c: 14.203 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2480.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No