Information card for entry 2012335

Structure parameters

• Formula: C13 H12 Cu N4 O6
• Calculated formula: C13 H9 Cu N4 O6
• SMILES: [Cu]123(OC(=O)c4[n]1c(ccc4)C(=O)N2[C@H](C(=O)O)Cc1[n]3c[nH]c1)[OH2]
• Title of publication: Aqua[<i>N</i>-(6-carboxylato-κ<i>O</i>-pyridine-2-carbonyl-κ<i>N</i>)-<small>L</small>-histidinato-κ^2^<i>N</i>,<i>N</i>']copper(II)
• Authors of publication: Kato, Takayuki; Sugimoto, Kunihisa; Yamasaki, Mikio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1256 - 1258
• a: 15.983 ± 0.001 Å
• b: 6.5095 ± 0.0004 Å
• c: 29.068 ± 0.001 Å
• α: 90°
• β: 102.28 ± 0.0005°
• γ: 90°
• Cell volume: 2955.1 ± 0.3 ų
• Cell temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes