Information card for entry 4345352

Structure parameters

• Formula: C10 H10 Co N8 O2 S2
• Calculated formula: C10 H10 Co N8 O2 S2
• SMILES: [Co]([n]1c(=O)[nH]ccc1N)([n]1c(cc[nH]c1=O)N)(N=C=S)N=C=S
• Title of publication: Cytosine Nucleobase Ligand: A Suitable Choice for Modulating Magnetic Anisotropy in Tetrahedrally Coordinated Mononuclear Co(II) Compounds.
• Authors of publication: Bruno, Rosaria; Vallejo, Julia; Marino, Nadia; De Munno, Giovanni; Krzystek, J.; Cano, Joan; Pardo, Emilio; Armentano, Donatella
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 1857 - 1864
• a: 7.752 ± 0.0004 Å
• b: 8.79 ± 0.0004 Å
• c: 12.3723 ± 0.0006 Å
• α: 103.615 ± 0.002°
• β: 96.61 ± 0.002°
• γ: 101.962 ± 0.002°
• Cell volume: 789.57 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.57
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No