Information card for entry 7035168

Structure parameters

• Formula: C29 H33 Br2 Cl2 N5 Pd
• Calculated formula: C29 H33 Br2 Cl2 N5 Pd
• SMILES: [Pd](Br)(Br)([n]1nn(cc1c1ccccc1)Cc1ccccc1)=C1N(c2ccccc2N1C(C)C)C(C)C.ClCCl
• 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: 8.9759 ± 0.0002 Å
• b: 29.9396 ± 0.0006 Å
• c: 11.4183 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3068.5 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No