Information card for entry 2005870

Structure parameters

• Chemical name: (Pyrazole-κN^2^)[N-salicylidene-κO-(S)-alaninato-κN,κO]copper(II) Dihydrate
• Formula: C13 H17 Cu N3 O5
• Calculated formula: C13 H17 Cu N3 O5
• SMILES: C1(=O)O[Cu]2([N](=Cc3c(O2)cccc3)[C@H]1C)[n]1[nH]ccc1.O.O
• 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: 4.8781 ± 0.001 Å
• b: 10.475 ± 0.001 Å
• c: 30.2952 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1548 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.1166
• Weighted residual factors for significantly intense reflections: 0.1152
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No