Information card for entry 7227662

Structure parameters

• Formula: C18 H14 Br2 Cd N4 O
• Calculated formula: C18 H14 Br2 Cd N4 O
• SMILES: C1(c2ccccn2)N[N]2=C(c3cccc[n]3[Cd]2(Br)(Br)[O]=1)c1ccccc1
• 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: 9.347 ± 0.0014 Å
• b: 11.475 ± 0.0012 Å
• c: 18.59 ± 0.002 Å
• α: 78.554 ± 0.005°
• β: 76.342 ± 0.006°
• γ: 87.434 ± 0.004°
• Cell volume: 1899 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0366
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No