Information card for entry 4318102

Structure parameters

• Formula: C16 H27 Cl N6 O8 Zn
• Calculated formula: C16 H27 Cl N6 O8 Zn
• SMILES: [Zn]1234[N]5(CC[NH]1CC[NH]2CC[NH]3CC5)CC(=O)N4c1ccc(N(=O)=O)cc1.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Study of pH-Dependent Zinc(II)-Carboxamide Interactions by Zinc(II)-Carboxamide-Appended Cyclen Complexes (Cyclen = 1,4,7,10-Tetraazacyclododecane)
• Authors of publication: Eiichi Kimura; Teruhiro Gotoh; Shin Aoki; Motoo Shiro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3239 - 3248
• a: 10.838 ± 0.001 Å
• b: 17.21 ± 0.002 Å
• c: 12.113 ± 0.002 Å
• α: 90°
• β: 107.38 ± 0.01°
• γ: 90°
• Cell volume: 2156.2 ± 0.5 ų
• Cell temperature: 203.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoK?a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No