Information card for entry 7215412

Structure parameters

• Formula: C68 H36 Cl12 N8 O12 Zn4
• Calculated formula: C68 H36 Cl12 N8 O12 Zn4
• SMILES: c1ccc2[n](c1)[Zn]13([n]4c2cccc4)[O]=C2O[Zn]4([n]5ccccc5c5[n]4cccc5)(Oc4c(Cl)cc(c(c24)Cl)Cl)[O]=C2O[Zn]4([n]5c(cccc5)c5[n]4cccc5)([O]=C4O[Zn]5([O]=C(O1)c1c(c(cc(c1O3)Cl)Cl)Cl)([n]1ccccc1c1cccc[n]51)Oc1c(cc(c(c41)Cl)Cl)Cl)Oc1c(cc(c(c21)Cl)Cl)Cl
• Title of publication: Influence of chloro⋯chloro interaction and π–π stacking in 3D supramolecular framework construction
• Authors of publication: Sengupta, Satirtha; Goswami, Arijit; Ganguly, Sumi; Bala, Sukhen; Bhunia, Manas Kumar; Mondal, Raju
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 6136
• a: 10.9481 ± 0.0008 Å
• b: 13.2205 ± 0.0009 Å
• c: 13.9222 ± 0.0016 Å
• α: 106.761 ± 0.003°
• β: 102.853 ± 0.003°
• γ: 108.249 ± 0.002°
• Cell volume: 1720.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No