Information card for entry 7227656

Structure parameters

• Formula: C12 H10 Cl2 N4 O Zn
• Calculated formula: C12 H10 Cl2 N4 O Zn
• SMILES: [Zn]12(Cl)(Cl)[O]=C(N[N]2=Cc2[n]1cccc2)c1ccncc1
• 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: 7.4184 ± 0.0004 Å
• b: 10.1888 ± 0.0006 Å
• c: 18.148 ± 0.0013 Å
• α: 90°
• β: 91.187 ± 0.004°
• γ: 90°
• Cell volume: 1371.41 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No