Information card for entry 7247484

Structure parameters

• Formula: C52 H70 Cl2 Co3 N12 O8 S4
• Calculated formula: C52 H70 Cl2 Co3 N12 O8 S4
• Title of publication: Structure-directing role of CH⋯X (X = C, N, S, Cl) interactions in three ionic cobalt complexes: X-ray investigation and DFT study using QTAIM Vr predictor to eliminate the effect of pure Coulombic forces
• Authors of publication: Bera, Susovan; Bhunia, Sudip; Gomila, Rosa M.; Drew, Michael G. B.; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 29568 - 29583
• a: 10.3465 ± 0.0004 Å
• b: 15.4956 ± 0.0006 Å
• c: 20.7242 ± 0.0009 Å
• α: 105.535 ± 0.001°
• β: 101.074 ± 0.001°
• γ: 97.799 ± 0.001°
• Cell volume: 3079.5 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No