Information card for entry 7247485

Structure parameters

• Formula: C44 H58 Cl10 Co2 N14 O15
• Calculated formula: C44 H58 Cl10 Co2 N14 O15
• 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: 8.278 ± 0.0006 Å
• b: 13.6175 ± 0.0009 Å
• c: 15.2737 ± 0.001 Å
• α: 68.354 ± 0.002°
• β: 82.668 ± 0.002°
• γ: 86.839 ± 0.002°
• Cell volume: 1587.18 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No