Information card for entry 7035167

Structure parameters

• Formula: C20 H23 Br2 N3 Pd
• Calculated formula: C20 H23 Br2 N3 Pd
• SMILES: [Pd](Br)(Br)([n]1cc(C#C)ccc1)=C1N(c2c(N1C(C)C)cccc2)C(C)C
• 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: 27.3117 ± 0.0002 Å
• b: 9.9814 ± 0.0001 Å
• c: 16.1229 ± 0.0001 Å
• α: 90°
• β: 96.517 ± 0.001°
• γ: 90°
• Cell volume: 4366.85 ± 0.06 ų
• Cell temperature: 100.01 ± 0.01 K
• Ambient diffraction temperature: 100.01 ± 0.01 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No