Information card for entry 4319641

Structure parameters

• Formula: C20 H43 Cl2 Co N6 O10
• Calculated formula: C20 H43 Cl2 Co N6 O10
• SMILES: [Co]123(OO)([NH]4CC[NH]1[C@H](CC([NH]2CC[NH]3[C@@H](CC4(C)C)C)(C)C)C)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.[Co]123(OO)([NH]4CC[NH]1[C@@H](CC([NH]2CC[NH]3[C@H](CC4(C)C)C)(C)C)C)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Macrocyclic Hydroperoxocobalt(III) Complex: Photochemistry, Spectroscopy, and Crystal Structure
• Authors of publication: Ilia A. Guzei; Andreja Bakac
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2390 - 2393
• a: 10.423 ± 0.0005 Å
• b: 16.1561 ± 0.0008 Å
• c: 17.4676 ± 0.0009 Å
• α: 90°
• β: 92.267 ± 0.001°
• γ: 90°
• Cell volume: 2939.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No