Information card for entry 7028177

Structure parameters

• Formula: C14 H24 N6 O12 S2 Zn
• Calculated formula: C14 H24 N6 O12 S2 Zn
• SMILES: S(C)(C)=[O][Zn]([OH2])(OC(=O)C1=C(C(=O)NC(=O)N1)N)(OC(=O)C1=C(C(=O)NC(=O)N1)N)([O]=S(C)C)[OH2]
• Title of publication: New metal-binding modes for 5-aminoorotic acid: preparation, characterization and crystal structures of zinc(II) complexes
• Authors of publication: Lalioti, Nikolia; Raptopoulou, Catherine P.; Terzis, Aris; Panagiotopoulos, Athanassios; Perlepes, Spyros P.; Manessi-Zoupa, Evy
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 8
• Pages of publication: 1327
• a: 5.249 ± 0.001 Å
• b: 9.074 ± 0.002 Å
• c: 11.826 ± 0.003 Å
• α: 98.9 ± 0.01°
• β: 91.25 ± 0.01°
• γ: 100.77 ± 0.01°
• Cell volume: 545.9 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.1073
• Weighted residual factors for significantly intense reflections: 0.1058
• Goodness-of-fit parameter for all reflections: 1.086
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No