Information card for entry 1504254

Structure parameters

• Formula: C57 H78 N6 O11 S4 Zn
• Calculated formula: C57 H78 N6 O11 S4 Zn
• SMILES: c12c(cc(cc1C=[N]1c3cc(ccc3[N]3=Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O[Zn]13(O2)[O]=S(C)C)c1ccc(c(c1)N)/N=C/c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)N(=O)=O)N(=O)=O.CS(C)=O.S(C)(C)=O.CS(C)=O
• 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: 6.939 ± 0.002 Å
• b: 18.93 ± 0.006 Å
• c: 24.814 ± 0.008 Å
• α: 98.577 ± 0.007°
• β: 92.11 ± 0.008°
• γ: 94.993 ± 0.008°
• Cell volume: 3206.7 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.143
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2357
• Weighted residual factors for all reflections included in the refinement: 0.2768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No