Information card for entry 1515540

Structure parameters

• Formula: C31 H21 F12 N5 P2
• Calculated formula: C31 H21 F12 N5 P2
• SMILES: c1c2c3c(cn1)ccc1c3c(cc2)c[n+](c1)C[n+]1cc2c3c(c1)ccc1c3c(cc2)cnc1.CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Self-assembly of new fluorescent Pd(ii) and Pt(ii) 2,7-diazapyrenium-based metallocycles and study of their inclusion complexes and [3]catenanes
• Authors of publication: Blanco, Victor; García, Marcos D.; Peinador, Carlos; Quintela, José M.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 2407
• a: 13.067 ± 0.005 Å
• b: 14.272 ± 0.005 Å
• c: 17.273 ± 0.005 Å
• α: 67.392 ± 0.005°
• β: 77.696 ± 0.005°
• γ: 87.835 ± 0.005°
• Cell volume: 2902 ± 1.7 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: 0.1278
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.2228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No