Information card for entry 7014268

Structure parameters

• Formula: C21 H32 Cl2 N6 O9 S Zn
• Calculated formula: C21 H32 Cl2 N6 O9 S Zn
• SMILES: [Zn]123([NH2]Cc4[n]2c(ccc4)N)[N]2(Cc4[n]1c(ccc4)NC(=[O]3)C(C)(C)C)CCSCC2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Investigating the effect of hydrogen bonding environments in amide cleavage reactions at zinc(II) complexes with intramolecular amide oxygen co-ordination.
• Authors of publication: Mareque Rivas, Juan C.; Salvagni, Emiliano; Parsons, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 24
• Pages of publication: 4185 - 4192
• a: 10.0729 ± 0.0012 Å
• b: 10.6189 ± 0.0012 Å
• c: 14.2244 ± 0.0016 Å
• α: 87.826 ± 0.002°
• β: 85.209 ± 0.002°
• γ: 69.217 ± 0.002°
• Cell volume: 1417.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No