Information card for entry 7103376

Structure parameters

• Formula: C80 H68 Br2 Cl4 Cu2 N4 P4 Pd2 S4
• Calculated formula: C80 H68 Br2 Cl4 Cu2 N4 P4 Pd2 S4
• SMILES: C12=[S][Pd]3([P](CCC[P]3(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)[S]2[Cu]2(n3c4c5c(c(C6=[S][Pd]7([P](CCC[P]7(c7ccccc7)c7ccccc7)(c7ccccc7)c7ccccc7)[S]6[Cu]6(n7cccc8c1c1c(c78)[n]6ccc1)Br)c4ccc3)ccc[n]25)Br.C(Cl)Cl.C(Cl)Cl
• Title of publication: Modular construction of a series of heteronuclear metallamacrocycles.
• Authors of publication: Baudron, Stéphane A; Hosseini, Mir Wais
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 38
• Pages of publication: 4558 - 4560
• a: 16.2955 ± 0.0004 Å
• b: 9.4183 ± 0.0002 Å
• c: 26.7138 ± 0.0007 Å
• α: 90°
• β: 103.598 ± 0.002°
• γ: 90°
• Cell volume: 3985 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• 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: 0.0844
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No