Information card for entry 4332704

Structure parameters

• Formula: C11 H25 Cl3 Co N3 O4 S2
• Calculated formula: C11 H25 Cl3 Co N3 O4 S2
• 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: 14.004 ± 0.001 Å
• b: 17.321 ± 0.002 Å
• c: 17.171 ± 0.002 Å
• α: 90°
• β: 113.948 ± 0.008°
• γ: 90°
• Cell volume: 3806.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No