Information card for entry 7710356

Structure parameters

• Common name: Zinc(II) 2-(1,4,8,11-tetraazacyclotetradecan-1-yl)ethan-1-ol dichloride
• Chemical name: [Zn(TE1EtOH)Cl]Cl
• Formula: C12 H28 Cl2 N4 O Zn
• Calculated formula: C12 H28 Cl2 N4 O Zn
• SMILES: [Zn]123(Cl)[N]4(CCO)CC[NH]1CCC[NH]2CC[NH]3CCC4.[Cl-]
• Title of publication: Copper(ii) and zinc(ii) complexation with N-ethylene hydroxycyclams and consequences on the macrocyclic backbone configuration
• Authors of publication: AlHaddad, Nancy; Lelong, Evan; Suh, Jong-Min; Cordier, Marie; Lim, Mi Hee; Royal, Guy; Platas-Iglesias, Carlos; Bernard, Hélène; Tripier, Raphaël
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 6.8923 ± 0.0004 Å
• b: 14.6166 ± 0.001 Å
• c: 17.0777 ± 0.0009 Å
• α: 90°
• β: 92.962 ± 0.002°
• γ: 90°
• Cell volume: 1718.14 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No