Information card for entry 4348239

Structure parameters

• Formula: C24 H20 Co N6 O14
• Calculated formula: C24 H20 Co N6 O14
• SMILES: c1cccc[n]1[Co](OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)([OH2])([n]1ccccc1)(OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)[OH2]
• Title of publication: Two Polymorphic Forms of a Six-Coordinate Mononuclear Cobalt(II) Complex with Easy-Plane Anisotropy: Structural Features, Theoretical Calculations, and Field-Induced Slow Relaxation of the Magnetization.
• Authors of publication: Roy, Subhadip; Oyarzabal, Itziar; Vallejo, Julia; Cano, Joan; Colacio, Enrique; Bauza, Antonio; Frontera, Antonio; Kirillov, Alexander M.; Drew, Michael G. B.; Das, Subrata
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8502 - 8513
• a: 11.6912 ± 0.0005 Å
• b: 17.7653 ± 0.0009 Å
• c: 6.9972 ± 0.0003 Å
• α: 90°
• β: 102.543 ± 0.003°
• γ: 90°
• Cell volume: 1418.62 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No