Information card for entry 7710844

Structure parameters

• Chemical name: CuL'
• Formula: C9 H14 Cl2 Cu N5 O0.5
• Calculated formula: C9 H14 Cl2 Cu N5 O0.5
• SMILES: [Cu]12(Cl)(Cl)[n]3c(cccc3C(=[N]2N)C)C(=[N]1N)C.O
• Title of publication: Hydrolysis of a carbamate triggered by coordination of metal ions
• Authors of publication: Fernández-Fariña, Sandra; Martinez-Calvo, Miguel; Romero, María José; Seco, José Manuel; Zaragoza, Guillermo; Pedrido Castiñeiras, Rosa; González-Noya, Ana M.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 16.3718 ± 0.0013 Å
• b: 8.9832 ± 0.0007 Å
• c: 17.4044 ± 0.0014 Å
• α: 90°
• β: 93.781 ± 0.004°
• γ: 90°
• Cell volume: 2554.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No