Information card for entry 7012119

Structure parameters

• Formula: C8 H20 Br Cl N4 O5 Zn
• Calculated formula: C8 H20 Br Cl N4 O5 Zn
• SMILES: Br[Zn]123[N]4(O)CC[NH]1CC[NH]2CC[NH]3CC4.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis and structure of cyclen hydroxylamine ligands and their zinc(II) complexes
• Authors of publication: Roland Reichenbach-Klinke; Manfred Zabel; Burkhard König
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 1
• Pages of publication: 141 - 145
• a: 8.9049 ± 0.0005 Å
• b: 12.2325 ± 0.0008 Å
• c: 14.0969 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1535.56 ± 0.18 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No