Information card for entry 2005871

Structure parameters

• Chemical name: (Pyrazole-κN^2^)[N-salicylidene-κO-(R,S)-alaninato-κN,κO]copper(II) Pyrazole Solvate
• Formula: C16 H17 Cu N5 O3
• Calculated formula: C16 H17 Cu N5 O3
• SMILES: [Cu]12(Oc3ccccc3C=[N]2[C@H](C(=O)O1)C)([n]1[nH]ccc1)[O]=C1O[Cu]2(Oc3ccccc3C=[N]2[C@H]1C)[n]1[nH]ccc1.n1[nH]ccc1.n1[nH]ccc1.[Cu]12(Oc3ccccc3C=[N]2[C@@H](C(=O)O1)C)([n]1[nH]ccc1)[O]=C1O[Cu]2(Oc3ccccc3C=[N]2[C@@H]1C)[n]1[nH]ccc1.n1[nH]ccc1.n1[nH]ccc1
• Title of publication: (Pyrazole-κ<i>N</i>^2^)[<i>N</i>-salicylidene-κ<i>O</i>-(<i>S</i>)-alaninato-κ^2^<i>N</i>,<i>O</i>]copper(II) Dihydrate and (Pyrazole-κ<i>N</i>^2^)[<i>N</i>-salicylidene-κ<i>O</i>-(<i>R</i>,<i>S</i>)-alaninato-κ^2^<i>N</i>,<i>O</i>]copper(II) Pyrazole Solvate
• Authors of publication: Warda, S. A.; Friebel, C.; Sivý, J.; Plesch, G.; Bláhová, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 50 - 54
• a: 10.3223 ± 0.0005 Å
• b: 8.3892 ± 0.0003 Å
• c: 19.9025 ± 0.0009 Å
• α: 90°
• β: 97.533 ± 0.004°
• γ: 90°
• Cell volume: 1708.6 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections: 0.1833
• Weighted residual factors for significantly intense reflections: 0.1826
• Goodness-of-fit parameter for all reflections: 1.145
• Goodness-of-fit parameter for significantly intense reflections: 1.152
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No