Information card for entry 7030993

Structure parameters

• Formula: C28 H32 Cl2 N8 O5 Pd
• Calculated formula: C28 H32 Cl2 N8 O5 Pd
• SMILES: [Pd]12([OH2])N3C(=O)c4[n]1c(ccc4)C(=O)N2c1nc(NC(=O)CCN(CCC(=O)Nc2nc3ccc2)CCCC)ccc1.ClCCl
• 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: 7.5642 ± 0.0002 Å
• b: 11.5133 ± 0.0003 Å
• c: 16.9769 ± 0.0005 Å
• α: 90.122 ± 0.001°
• β: 98.335 ± 0.001°
• γ: 93.252 ± 0.001°
• Cell volume: 1460.45 ± 0.07 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 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: 0.0754
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No