Information card for entry 7114945

Structure parameters

• Common name: [Zn(X6Et3Imet3)(HCONH2)]2+,2(ClO4-)
• Formula: C105 H133 Cl2 N9 O15 Zn
• Calculated formula: C105 H133 Cl2 N9 O15 Zn
• SMILES: [Zn]12([n]3c(n(cc3)CC)COc3c4Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc3cc(c4)C(C)(C)C)c9OCC)C(C)(C)C)c8OCc3[n]1ccn3CC)C(C)(C)C)c7OCC)C(C)(C)C)c6OCc1[n]2ccn1CC)C(C)(C)C)c5OCC)C(C)(C)C)[O]=CN.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#Cc1ccccc1.N#Cc1ccccc1
• Title of publication: Hydrogen bonding and CH/π interactions for the stabilization of biomimetic zinc complexes: first examples of X-ray characterized alcohol and amide adducts to a tetrahedral dicationic Zn center
• Authors of publication: Sénèque, Olivier; Reinaud, Olivia; Giorgi, Michel
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 984
• a: 23.752 ± 0.001 Å
• b: 16.1345 ± 0.0008 Å
• c: 27.385 ± 0.001 Å
• α: 90°
• β: 96.394 ± 0.003°
• γ: 90°
• Cell volume: 10429.4 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1468
• Residual factor for significantly intense reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.2788
• Weighted residual factors for all reflections included in the refinement: 0.3002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No