Information card for entry 4504178

Structure parameters

• Formula: C10 H14 Cl2 N6 Ni O2
• Calculated formula: C10 H14 Cl2 N6 Ni O2
• SMILES: [Ni]1(Cl)(Cl)([n]3c(n(ccc3N)C)=[O]1)[n]1c(ccn(c1=O)C)N
• 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: 27.6819 ± 0.0006 Å
• b: 7.3574 ± 0.0002 Å
• c: 14.5039 ± 0.0004 Å
• α: 90°
• β: 101.251 ± 0.002°
• γ: 90°
• Cell volume: 2897.19 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No