Information card for entry 7025176

Structure parameters

• Formula: C68 H70 N6 O4 Zn2
• Calculated formula: C68 H70 N6 O4 Zn2
• SMILES: C1=[N]2c3ccccc3[N]3=Cc4c5ccccc5ccc4[O]4[Zn]23(Oc2c(cc(cc12)C(C)(C)C)C(C)(C)C)[O]1c2c(C=[N]3c5c(cccc5)[N]5=Cc6c(c(cc(c6)C(C)(C)C)C(C)(C)C)O[Zn]4135)c1ccccc1cc2.C(#N)C.C(#N)C
• Title of publication: Self-assembly of Zn(salphen) complexes: steric regulation, stability studies and crystallographic analysis revealing an unexpected dimeric 3,3'-t-Bu-substituted Zn(salphen) complex.
• Authors of publication: Martínez Belmonte, Marta; Wezenberg, Sander J.; Haak, Robert M.; Anselmo, Daniele; Escudero-Adán, Eduardo C; Benet-Buchholz, Jordi; Kleij, Arjan W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 19
• Pages of publication: 4541 - 4550
• a: 10.03 ± 0.004 Å
• b: 10.664 ± 0.004 Å
• c: 15.255 ± 0.007 Å
• α: 79.508 ± 0.008°
• β: 75.796 ± 0.009°
• γ: 75.139 ± 0.014°
• Cell volume: 1516.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No