Information card for entry 4504176

Structure parameters

• Formula: C5 H13 Cl Mg0.5 N3 O4
• Calculated formula: C5 H13 Cl Mg0.5 N3 O4
• Title of publication: Supramolecular Assemblies of Nucleobase Derivative 1-Mecyt with Mg(II) and Ni(II) and Solid-State Transformation of Ni(II) Phase: A Comprehensive Evidence of Their Different Reactivity toward 1-Mecyt [1-Mecyt = 1-Methylcytosine]
• Authors of publication: Mastropietro, Teresa F.; Armentano, Donatella; Marino, Nadia; De Munno, Giovanni; Anastassopoulou, Jane; Theophanides, Theophilos
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 609
• a: 7.608 ± 0.002 Å
• b: 7.987 ± 0.002 Å
• c: 10.443 ± 0.002 Å
• α: 104.5 ± 0.03°
• β: 94.35 ± 0.03°
• γ: 116.79 ± 0.03°
• Cell volume: 535.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0478
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No