Information card for entry 4324300

Structure parameters

• Formula: C17 H26 Cl2 Cu N4 O4
• Calculated formula: C17 H26 Cl2 Cu N4 O4
• SMILES: [Cu]1(Cl)(Cl)([OH2])[n]2n(C(c3c(O)cccc3)n3[n]1c(cc3C)C)c(cc2C)C.O.O
• Title of publication: Heteroscorpionate-Based Co2+, Zn2+, and Cu2+ Complexes: Coordination Behavior, Aerobic Oxidation, and Hydrogen Sulfide Detection
• Authors of publication: Maria Strianese; Stefano Milione; Valerio Bertolasi; Claudio Pellecchia; Alfonso Grassi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 900 - 910
• a: 8.6189 ± 0.0002 Å
• b: 14.6164 ± 0.0005 Å
• c: 16.9787 ± 0.0006 Å
• α: 90°
• β: 101.775 ± 0.0014°
• γ: 90°
• Cell volume: 2093.92 ± 0.11 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0563
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No