Information card for entry 7714012

Structure parameters

• Formula: C22 H36 Cl2 Co N8 O10
• Calculated formula: C22 H36 Cl2 Co N8 O10
• SMILES: [Co]12([n]3n(Cn4[n]1c(cc4C)C)c(cc3C)C)([OH2])([OH2])[n]1n(Cn3[n]2c(C)cc3C)c(cc1C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Reaction of a Co(III)-peroxo Complex with Nitric Oxide: Putative Formation of a Peroxynitrite Intermediate
• Authors of publication: Samanta, Bapan; Ghosh, Riya; Mazumdar, Rakesh; Saha, Shankhadeep; Maity, Sayani; Mondal, Biplab
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.8427 ± 0.0006 Å
• b: 12.6406 ± 0.0006 Å
• c: 20.2239 ± 0.0009 Å
• α: 90°
• β: 106.485 ± 0.001°
• γ: 90°
• Cell volume: 3148.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No