Information card for entry 7227657

Structure parameters

• Formula: C72 H52 I6 N16 O8 Zn5
• Calculated formula: C72 H52 I6 N16 O8 Zn5
• SMILES: C1(c2ccccc2)=[N]2N=C3[O]4[Zn]56(I)([n]7c3cccc7)[n]3c(cccc3)C(=[N]5[N]3=C(O6)c5[n](cccc5)[Zn]563[n]3c(cccc3)C(c3ccccc3)=[N]5N=C3[O]6[Zn]56(I)([n]7c3cccc7)[n]3c(cccc3)C(=[N]5[N]3[Zn]24([n]2c1cccc2)[n]1c(C=3O6)cccc1)c1ccccc1)c1ccccc1.I[Zn](I)([I-])[I-].O.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: 29.767 ± 0.0012 Å
• b: 10.3466 ± 0.0004 Å
• c: 25.8735 ± 0.001 Å
• α: 90°
• β: 98.543 ± 0.002°
• γ: 90°
• Cell volume: 7880.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No