Information card for entry 4328639

Structure parameters

• Formula: C26 H36 Co N10 O16
• Calculated formula: C26 H36 Co N10 O16
• SMILES: c1(cccc[nH+]1)N.c1(N)[nH+]cccc1.N(=O)(=O)[O-].[Co]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].c1(cccc[nH+]1)N.c1(N)[nH+]cccc1.N(=O)(=O)[O-]
• Title of publication: Anion Induced Formation of Supramolecular Associations Involving Lone pair-π and Anion-π Interactions in Co(II) Malonate Complexes: Experimental Observations, Hirshfeld Surface Analyses and DFT Studies
• Authors of publication: Prankrishna Manna; Saikat Kumar Seth; Amrita Das; Joanna Hemming; Richard Prendergast; Madeleine Helliwell; Somnath Ray Choudhury; Antonio Frontera; Subrata Mukhopadhyay
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3557 - 3571
• a: 7.079 ± 0.0013 Å
• b: 10.7346 ± 0.0019 Å
• c: 11.415 ± 0.002 Å
• α: 89.405 ± 0.004°
• β: 85.886 ± 0.003°
• γ: 77.797 ± 0.003°
• Cell volume: 845.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No