Information card for entry 7247483

Structure parameters

• Formula: C26 H42 Cl Co N10 O8
• Calculated formula: C26 H42 Cl Co N10 O8
• 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: 12.8143 ± 0.0007 Å
• b: 17.6436 ± 0.001 Å
• c: 14.6798 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3319 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.2265
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No