Information card for entry 2019993

Structure parameters

• Chemical name: {(1<i>E</i>,1'<i>E</i>,2<i>E</i>,2'<i>E</i>)-<i>N</i>,<i>N</i>'-(Ethane-1,2-\ diyl)bis[3-(2-nitrophenyl)prop-2-en-1-imine]-\ κ^2^<i>N</i>,<i>N</i>'}(thiocyanato-κ<i>N</i>)(triphenylphosphane-\ κ<i>P</i>)copper(I)]
• Formula: C39 H33 Cu N5 O4 P S
• Calculated formula: C39 H33 Cu N5 O4 P S
• SMILES: [Cu]1([N](=C/C=C/c2c(N(=O)=O)cccc2)CC[N]1=C/C=C/c1ccccc1N(=O)=O)([P](c1ccccc1)(c1ccccc1)c1ccccc1)N=C=S
• Title of publication: Synthesis, characterization and crystal structures of the bidentate Schiff base <i>N</i>,<i>N</i>'-bis(2-nitrocinnamaldehyde)ethylenediamine and its complex with CuNCS and triphenylphosphane
• Authors of publication: Clegg, William; Harrington, Ross W.; Barati, Kazem; Habibi, Mohammad Hossein; Montazerozohori, Morteza; Lalegani, Arash
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• a: 9.1038 ± 0.0008 Å
• b: 13.8186 ± 0.0012 Å
• c: 15.2972 ± 0.0014 Å
• α: 104.783 ± 0.0014°
• β: 102.678 ± 0.0014°
• γ: 91.3 ± 0.0014°
• Cell volume: 1809 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.346
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes