Information card for entry 7704329

Structure parameters

• Formula: C4 H8 N4 O3
• Calculated formula: C4 H8 N4 O3
• SMILES: O.O=C([O-])Cc1n[nH+]c([nH]1)N
• Title of publication: Spin-frustration with two quasi-degenerated spin states of a copper(II) heptanuclear complex obtained from an amino acid ligand.
• Authors of publication: Matos, Catiúcia R M O; S Junior, Henrique C; D'Amato, Dayenny L; de Souza, Acácio S; Pinheiro, Sérgio; Guedes, Guilherme P.; Ferreira, Glaucio B.; Alves, Odivaldo C.; de Almeida, Filipe B.; Garcia, Flávio; Ronconi, Célia M
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 45
• Pages of publication: 16359 - 16367
• a: 5.0341 ± 0.0007 Å
• b: 5.0341 ± 0.0007 Å
• c: 27.005 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 684.37 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No