Information card for entry 2014868

Structure parameters

• Chemical name: Bis{1-(n-hexyl)-3-methyl-4-[1-(phenylimino)propyl]-2-pyrazol-5-olato}copper(II)
• Formula: C38 H52 Cu N6 O2
• Calculated formula: C38 H52 Cu N6 O2
• SMILES: c12n(nc(c1C(CC)=[N]([Cu]1(O2)[N](=C(c2c(n(nc2C)CCCCCC)O1)CC)c1ccccc1)c1ccccc1)C)CCCCCC
• Title of publication: Bis{1-<i>n</i>-hexyl-3-methyl-4-[1-(phenylimino)propyl]-1<i>H</i>-pyrazol-5-olato}copper(II): a new copper(II) complex with a chelating alkylpyrazolone-based enamine
• Authors of publication: Fredy R. Pérez; Julio Belmar; Claudio Jiménez; Yanko Moreno; Patricio Hermosilla; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: m318 - m320
• a: 8.0366 ± 0.001 Å
• b: 8.8767 ± 0.0011 Å
• c: 14.3438 ± 0.0017 Å
• α: 94.121 ± 0.002°
• β: 95.416 ± 0.002°
• γ: 115.946 ± 0.002°
• Cell volume: 908.67 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes