Information card for entry 7227659

Structure parameters

• Formula: C18 H14 Br2 N4 O Zn
• Calculated formula: C18 H14 Br2 N4 O Zn
• SMILES: [Zn]12(Br)(Br)[O]=C(N[N]2=C(c2[n]1cccc2)c1ccccc1)c1ncccc1
• 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: 9.1458 ± 0.0006 Å
• b: 11.706 ± 0.0009 Å
• c: 18.2478 ± 0.0012 Å
• α: 80.629 ± 0.009°
• β: 77.512 ± 0.008°
• γ: 88.044 ± 0.009°
• Cell volume: 1881.9 ± 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: 0.0477
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No