Information card for entry 7035170

Structure parameters

• Formula: C62 H69 Br6 Cl12 N9 Pd3
• Calculated formula: C62 H69 Br6 Cl12 N9 Pd3
• SMILES: c12ccccc1N(C(C)C)C(N2C(C)C)=[Pd]([n]1cccc(c1)C#Cc1cccc(C#Cc2c[n](ccc2)[Pd](=C2N(C(C)C)c3c(cccc3)N2C(C)C)(Br)Br)[n]1[Pd](=C1N(C(C)C)c2c(cccc2)N1C(C)C)(Br)Br)(Br)Br.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Biologically active [Pd2L4](4+) quadruply-stranded helicates: stability and cytotoxicity.
• Authors of publication: McNeill, Samantha M.; Preston, Dan; Lewis, James E. M.; Robert, Anja; Knerr-Rupp, Katrin; Graham, Danyon O.; Wright, James R.; Giles, Gregory I.; Crowley, James D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 24
• Pages of publication: 11129 - 11136
• a: 9.3316 ± 0.0003 Å
• b: 16.9562 ± 0.0005 Å
• c: 25.8379 ± 0.0005 Å
• α: 72.281 ± 0.002°
• β: 80.109 ± 0.002°
• γ: 88.82 ± 0.003°
• Cell volume: 3834.27 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1382
• Residual factor for significantly intense reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.3006
• Weighted residual factors for all reflections included in the refinement: 0.3333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No