Information card for entry 7024408

Structure parameters

• Formula: C5 H8 N4 O3
• Calculated formula: C5 H8 N4 O3
• SMILES: c1(c[n+](ccn1)C)N.N(=O)(=O)[O-]
• Title of publication: Platinum(II) and palladium(II) metallomacrocycles derived from cationic 4,4'-bipyridinium, 3-aminopyrazinium and 2-aminopyrimidinium ligands.
• Authors of publication: Schilter, David; Clegg, Jack K.; Harding, Margaret M.; Rendina, Louis M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 239 - 247
• a: 6.1596 ± 0.0007 Å
• b: 6.1596 ± 0.0007 Å
• c: 16.966 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 557.46 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No