Information card for entry 4114800

Structure parameters

• Formula: C11 H27 Cl2 N7 O8 Zn
• Calculated formula: C11 H27 Cl2 N7 O8 Zn
• SMILES: [Zn]1234[N]5(CC[NH]1CC[NH]2CC[NH]3CC5)CCNC(=[NH]4)N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Guanidine Is a Zn2±Binding Ligand at Neutral pH in Aqueous Solution
• Authors of publication: Shin Aoki; Kenta Iwaida; Noriko Hanamoto; Motoo Shiro; Eiichi Kimura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 5256 - 5257
• a: 9.3182 ± 0.0008 Å
• b: 14.92 ± 0.001 Å
• c: 14.618 ± 0.002 Å
• α: 90°
• β: 97.934 ± 0.003°
• γ: 90°
• Cell volume: 2012.9 ± 0.4 ų
• Cell temperature: 113.2 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: 0.0294
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No