Information card for entry 7227660

Structure parameters

• Formula: C18 H14 Cl2 N4 O Zn
• Calculated formula: C18 H14 Cl2 N4 O Zn
• SMILES: c1cccc2C(c3ccccc3)=[N]3NC(=[O][Zn]3([n]12)(Cl)Cl)c1ccccn1
• Title of publication: Chelate ring stacking interactions in the supramolecular assemblies of Zn(ii)and Cd(ii) coordination compounds: a combined experimental and theoretical study
• Authors of publication: Afkhami, Farhad Akbari; Khandar, Ali Akbar; Mahmoudi, Ghodrat; Maniukiewicz, Waldemar; Gurbanov, Atash V.; Zubkov, Fedor I.; Şahin, Onur; Yesilel, Okan Zafer; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 1389
• a: 9.0285 ± 0.0006 Å
• b: 11.7143 ± 0.0008 Å
• c: 17.5898 ± 0.0011 Å
• α: 82.781 ± 0.008°
• β: 78.436 ± 0.005°
• γ: 88.107 ± 0.008°
• Cell volume: 1808.1 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No