Information card for entry 7003788

Structure parameters

• Formula: C103 H106 F18 N15 O16 P3 Pd3
• Calculated formula: C103 H106 F18 N15 O16 P3 Pd3
• SMILES: c1ccc2c3c(c4ccc[n]5[Pd]6([n]1c2c45)n1c2c(cc4ccccc4c2)[n](c1)[Pd]1([n]2cccc4c5c(c7ccc[n]1c7c24)OCCOCCOCCOCCO5)[n]1c2c(cc4ccccc4c2)n(c1)[Pd]1([n]2cccc4c5c(c7ccc[n]1c7c24)OCCOCCOCCOCCO5)[n]1c2c(cc4ccccc4c2)n6c1)OCCOCCOCCOCCO3.C(#N)C.C(#N)C.C(#N)C.CCOCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Coordination molecular hats binding acetonitrile via C‒H⋯π interactions
• Authors of publication: Liu, Li-Xia; Huang, Hai-Ping; Li, Xin; Sun, Qing-Fu; Sun, Cui-Rong; Li, Yi-Zhi; Yu, Shu-Yan
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1544 - 1546
• a: 14.013 ± 0.003 Å
• b: 18.506 ± 0.004 Å
• c: 22.193 ± 0.004 Å
• α: 97.49 ± 0.02°
• β: 100.866 ± 0.008°
• γ: 97.15 ± 0.02°
• Cell volume: 5538 ± 2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0763
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No