Information card for entry 2010887

Structure parameters

• Formula: C20 H25 Cl2 Cu N4 O6.5
• Calculated formula: C20 H25 Cl2 Cu N4 O6.5
• SMILES: [Cu]12(Cl)([N]3=C(OCC3(CO)CO)c3[n]1cccc3)[n]1ccccc1C1=[N]2C(CO1)(CO)CO.[Cl-].O
• Title of publication: Chlorobis[4,4-bis(hydroxymethyl)-2-(2-pyridyl)-4,5-dihydrooxazole-<i>N</i>,<i>N</i>']copper(II) chloride hemihydrate
• Authors of publication: Koman, Marian; Seglá, Peter; Jamnický, Miroslav; Glowiak, Tadeusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 554 - 555
• a: 17.995 ± 0.004 Å
• b: 16.601 ± 0.003 Å
• c: 16.879 ± 0.003 Å
• α: 90°
• β: 114.52 ± 0.03°
• γ: 90°
• Cell volume: 4587.6 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes