Information card for entry 1504255

Structure parameters

• Formula: C64 H78 Cl2 N6 Ni O12 Pd S4
• Calculated formula: C64 H78 Cl2 N6 Ni O12 Pd S4
• SMILES: [Ni]123Oc4c(C=[N]3c3c([N]1=Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)ccc(c1ccc2[N]5=Cc6c(O[Pd]75[N](c2c1)=Cc1cc(Cl)cc(Cl)c1O7)c(cc(c6)C(C)(C)C)C(C)(C)C)c3)cc(N(=O)=O)cc4N(=O)=O.O=S(C)C.O=S(C)C.O=S(C)C.O=S(C)C
• Title of publication: Modular synthesis of heterobimetallic salen structures using metal templation.
• Authors of publication: Castilla, Ana M.; Curreli, Simona; Escudero-Adán, Eduardo C; Belmonte, Marta Martínez; Benet-Buchholz, Jordi; Kleij, Arjan W.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5218 - 5221
• a: 11.3134 ± 0.0005 Å
• b: 15.5617 ± 0.0007 Å
• c: 20.9829 ± 0.0008 Å
• α: 77.205 ± 0.003°
• β: 88.031 ± 0.003°
• γ: 69.344 ± 0.002°
• Cell volume: 3367 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No