Information card for entry 7030991

Structure parameters

• Formula: C36 H48 N10 O6 Pd
• Calculated formula: C36 H46 N10 O6 Pd
• SMILES: [Pd]12(N3C(=O)c4[n]1c(ccc4)C(=O)N2c1nc(NC(=O)CCN(CCC(=O)Nc2nc3ccc2)CCCC)ccc1)[NH2]CCCN1C(=O)CCCCC1.O
• 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: 12.2234 ± 0.0004 Å
• b: 15.7777 ± 0.0006 Å
• c: 19.3023 ± 0.0007 Å
• α: 90°
• β: 102.824 ± 0.001°
• γ: 90°
• Cell volume: 3629.7 ± 0.2 ų
• Cell temperature: 87 ± 2 K
• Ambient diffraction temperature: 87 ± 2 K
• Number of distinct elements: 5
• 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: 0.1276
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No