Information card for entry 7030992

Structure parameters

• Formula: C31 H37 Cl N8 O6 Pd
• Calculated formula: C31 H37 Cl N8 O6 Pd
• SMILES: [Pd]12(Cl)[n]3c4NC(=O)c5nc(ccc5)C(=O)Nc5nc(NC(=O)CC[N]2(CCC(=O)N1c3ccc4)CCCC)ccc5.O1CCOCC1
• Title of publication: Controlled translocation of palladium(ii) within a 22 ring atom macrocyclic ligand.
• Authors of publication: Burgess, Michael G.; Naveed Zafar, M.; Horner, Stephen T.; Clark, George R.; James Wright, L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 45
• Pages of publication: 17006 - 17016
• a: 15.993 ± 0.0002 Å
• b: 8.5772 ± 0.0001 Å
• c: 23.3577 ± 0.0002 Å
• α: 90°
• β: 105.163 ± 0.001°
• γ: 90°
• Cell volume: 3092.55 ± 0.06 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0741
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No