Information card for entry 7103377

Structure parameters

• Formula: C88 H70 Br2 Cl18 Cu2 N4 P4 Pd2 S8
• Calculated formula: C88 H70 Br2 Cl18 Cu2 N4 P4 Pd2 S8
• SMILES: C12=C3S[Pd]4([P](CCC[P]4(c4ccccc4)c4ccccc4)(c4ccccc4)c4ccccc4)[S]1[Cu]1([n]4cccc5C(=C6SC7=C([S]([Cu]8([n]9cccc%10C(=C(S3)S2)c2c(c9%10)[n]8ccc2)Br)[Pd]2([P](CCC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)S7)S6)c2c(c45)[n]1ccc2)Br.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(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: 13.5736 ± 0.0005 Å
• b: 13.6129 ± 0.0006 Å
• c: 14.851 ± 0.0006 Å
• α: 69.876 ± 0.002°
• β: 87.186 ± 0.002°
• γ: 82.441 ± 0.002°
• Cell volume: 2554.17 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.2409
• Weighted residual factors for all reflections included in the refinement: 0.2714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No