Information card for entry 7227661

Structure parameters

• Formula: C24 H22 Cd N10 O9
• Calculated formula: C24 H22 Cd N10 O9
• SMILES: C1(c2ccncc2)N[N](=Cc2ccccn2)[Cd]234([N](=Cc5cccc[n]25)NC(=[O]3)c2ccncc2)([O]=1)(ON(=[O]4)=O)[OH2].N(=O)(=O)[O-]
• 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: 9.2443 ± 0.0018 Å
• b: 10.2822 ± 0.0013 Å
• c: 14.4976 ± 0.0016 Å
• α: 82.264 ± 0.01°
• β: 86.277 ± 0.013°
• γ: 88.43 ± 0.013°
• Cell volume: 1362.4 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No