Information card for entry 7040306

Structure parameters

• Common name: Pd(TC3)
• Chemical name: 5,10,15,20-tetra[3-(3'-methylimidazolium-1'-yl)]porphyrinato)palladium(II) tetrakis(hexafluorophosphate)
• Formula: C48 H56 F24 N12 P4 Pd
• Calculated formula: C48 H56 F24 N12 P4 Pd
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Pd]([n]45)(n23)n67)CCCn1c[n+](cc1)C)CCCn1c[n+](cc1)C)CCCn1c[n+](cc1)C)CCCn1c[n+](cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: DNA binding of Pd(TC3), a conformable cationic porphyrin with a long-lived triplet state.
• Authors of publication: Ghimire, Srijana; Bork, Matthew A.; Zhang, Hanyu; Fanwick, Phillip E.; Zeller, Matthias; Choi, Jong Hyun; McMillin, David R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14277 - 14284
• a: 6.1173 ± 0.0012 Å
• b: 25.599 ± 0.006 Å
• c: 18.892 ± 0.004 Å
• α: 90°
• β: 93.27 ± 0.014°
• γ: 90°
• Cell volume: 2953.6 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No