Information card for entry 7030990

Structure parameters

• Formula: C27 H30 N8 O4
• Calculated formula: C27 H30 N8 O4
• SMILES: O=C1Nc2nc(NC(=O)CCN(CCC(=O)Nc3nc(NC(=O)c4nc1ccc4)ccc3)CCCC)ccc2
• 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: 27.2057 ± 0.0004 Å
• b: 24.9559 ± 0.0001 Å
• c: 9.3707 ± 0.0002 Å
• α: 90°
• β: 91.032 ± 0.001°
• γ: 90°
• Cell volume: 6361.14 ± 0.17 ų
• Cell temperature: 87 ± 2 K
• Ambient diffraction temperature: 87 ± 2 K
• Number of distinct elements: 4
• 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: 0.1138
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No