Information card for entry 4100377

Structure parameters

• Common name: calix[6]arene 1,3,5, tri-methoxy, 2,4, di-imidazoyl, 6-benzyl tris- terbutyl phenol, zinc complex, hydrate and methanol solvate, perchlorate salt
• Formula: C99 H146 Cl N5 O17 Zn
• Calculated formula: C99 H146 Cl N5 O17 Zn
• SMILES: [Zn]123[NH](CCOc4c5Cc6cc(cc(Cc7c(c(cc(c7)C(C)(C)C)Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc4cc(c5)C(C)(C)C)c9OC)C(C)(C)C)c8OCc4[n]2cc[n]4C)C(C)(C)C)c7OC)C(C)(C)C)OCc2[n](cc[n]12)C)c6OC)C(C)(C)C)Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C.OC.OC.OC.Cl(=O)(=O)(=O)[O-].O.O.O
• Title of publication: Biomimetic Zinc Funnel Complexes Based on Calix[6]N3ArO Ligands: an Acid-Base Switch for Guest Binding
• Authors of publication: Olivier Seneque; Marie-Noëlle Rager; Michel Giorgi; Thierry Prangé; Alain Tomas; Olivia Reinaud
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 16.588 ± 0.002 Å
• b: 16.697 ± 0.002 Å
• c: 22.305 ± 0.002 Å
• α: 77.2 ± 0.1°
• β: 89.8 ± 0.1°
• γ: 63.4 ± 0.1°
• Cell volume: 5354 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No