Information card for entry 7035169

Structure parameters

• Formula: C50 H56 Br4 N10 Pd2
• Calculated formula: C50 H56 Br4 N10 Pd2
• SMILES: [Pd]([n]1c(c2cc(c3[n]([Pd](Br)(Br)=C4N(c5ccccc5N4C(C)C)C(C)C)nn(Cc4ccccc4)c3)ccc2)cn(n1)Cc1ccccc1)(Br)(Br)=C1N(C(C)C)c2c(N1C(C)C)cccc2
• 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: 12.2308 ± 0.0005 Å
• b: 12.6784 ± 0.0004 Å
• c: 20.4542 ± 0.0005 Å
• α: 75.175 ± 0.002°
• β: 85.812 ± 0.003°
• γ: 81.398 ± 0.003°
• Cell volume: 3029.69 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0863
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.538
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No