Information card for entry 7209177

Structure parameters

• Formula: C42 H54 Cu2 F12 N12 O18 P2
• Calculated formula: C42 H54 Cu2 F12 N12 O18 P2
• SMILES: C1(=O)O[Cu]2(OC(=O)CC(=O)O2)OC(=O)C1.c1([nH+]cccc1)N.[P](F)(F)(F)(F)(F)[F-].[nH+]1c(N)cccc1.[nH+]1c(N)cccc1.[Cu]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].c1(cccc[nH+]1)N.[P](F)(F)(F)(F)(F)[F-].[nH+]1c(N)cccc1.[nH+]1c(N)cccc1
• Title of publication: Salt-bridge–π (sb–π) interactions at work: associative interactions of sb–π, π–π and anion–π in Cu(ii)-malonate–2-aminopyridine–hexafluoridophosphate ternary system
• Authors of publication: Mitra, Monojit; Manna, Prankrishna; Seth, Saikat Kumar; Das, Amrita; Meredith, Joanne; Helliwell, Madeleine; Bauzá, Antonio; Choudhury, Somnath Ray; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 686
• a: 9.8116 ± 0.0009 Å
• b: 9.9911 ± 0.0009 Å
• c: 15.5601 ± 0.0014 Å
• α: 81.117 ± 0.001°
• β: 84.035 ± 0.001°
• γ: 70.191 ± 0.001°
• Cell volume: 1415.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No