Information card for entry 4504177

Structure parameters

• Formula: C5 H13 Cl N3 Ni0.5 O4
• Calculated formula: C5 H13 Cl N3 Ni0.5 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: 7.502 ± 0.001 Å
• b: 7.584 ± 0.001 Å
• c: 10.383 ± 0.001 Å
• α: 104.85 ± 0.01°
• β: 94.05 ± 0.01°
• γ: 116.11 ± 0.01°
• Cell volume: 501.16 ± 0.12 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: 0.038
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No