Information card for entry 2207160

Structure parameters

• Chemical name: Bis{[(Z)-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4- ylidene)(phenyl)methyl]benzylamido-κ^2^N,O}copper(II)
• Formula: C48 H40 Cu N6 O2
• Calculated formula: C48 H40 Cu N6 O2
• SMILES: [Cu]12(Oc3n(nc(c3C(=[N]1Cc1ccccc1)c1ccccc1)C)c1ccccc1)Oc1n(nc(c1C(=[N]2Cc1ccccc1)c1ccccc1)C)c1ccccc1
• Title of publication: Bis{<i>N</i>-[(<i>Z</i>)-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)(phenyl)methyl]benzylamido-κ^2^<i>N</i>,<i>O</i>}copper(II)
• Authors of publication: Bao, Feng; Feng, Juan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m2393 - m2394
• a: 14.718 ± 0.002 Å
• b: 18.686 ± 0.002 Å
• c: 15.32 ± 0.002 Å
• α: 90°
• β: 104.337 ± 0.002°
• γ: 90°
• Cell volume: 4082.1 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes