Information card for entry 4332706

Structure parameters

• Formula: C11 H25 Cl3 Co N3 O4 S2
• Calculated formula: C11 H25 Cl3 Co N3 O4 S2
• SMILES: C1C2(C[NH]3CC[S]4CCC[S]5CC[NH]1[Co]345([NH2]2)Cl)C.Cl(=O)(=O)(=O)[O-].[Cl-]
• Title of publication: Isomeric Distribution and Catalyzed Isomerization of Cobalt(III) Complexes with Pentadentate Macrocyclic Ligands. Importance of Hydrogen Bonding
• Authors of publication: Aullón, Gabriel; Bernhardt, Paul V.; Bozoglián, Fernando; Font-Bardía, Mercè; Macpherson, Brendan P.; Martínez, Manuel; Rodríguez, Carlos; Solans, Xavier
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8551 - 8562
• a: 12.908 ± 0.003 Å
• b: 12.997 ± 0.003 Å
• c: 22.956 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3851 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1867
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.76
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No