Information card for entry 7010718

Structure parameters

• Chemical name: Diaqua(glycylglycianato)copper(II) hydrate
• Formula: C4 H12 Cu N2 O6
• Calculated formula: C4 H12 Cu N2 O6
• SMILES: [Cu]12(OC(=O)CN1C(=O)C[NH2]2)([OH2])[OH2].O
• Title of publication: Charge density in Cu(glygly)(OH2)2·H2O at 10 K and the reproducibility of atomic orbital populations
• Authors of publication: Bytheway, Ian; Figgis, Brian N.; Sobolev, Alexandre N.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 22
• Pages of publication: 3285
• a: 14.8413 ± 0.0009 Å
• b: 7.4402 ± 0.0005 Å
• c: 15.765 ± 0.002 Å
• α: 90°
• β: 102.242 ± 0.005°
• γ: 90°
• Cell volume: 1701.2 ± 0.3 ų
• Cell temperature: 10.2 ± 0.8 K
• Ambient diffraction temperature: 10.2 ± 0.8 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: 0.0324
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No