Information card for entry 4304487

Structure parameters

• Formula: C16 H14 Cl Cu N5 O2
• Calculated formula: C16 H14 Cl Cu N5 O2
• SMILES: C1(=NN([Cu]2([N](=N1)c1c(cccc1)[O]2C)Cl)c1c(cccc1)OC)C#N
• Title of publication: Transition Metal Complexes of 3-Cyano- and 3-Nitroformazans
• Authors of publication: Joe B. Gilroy; Brian O. Patrick; Robert McDonald; Robin G. Hicks
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1287 - 1294
• a: 13.3276 ± 0.0015 Å
• b: 7.1885 ± 0.0006 Å
• c: 17.4215 ± 0.0019 Å
• α: 90°
• β: 91.044 ± 0.003°
• γ: 90°
• Cell volume: 1668.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0729
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No