Information card for entry 7036834

Structure parameters

• Formula: C52 H68 Cl2 N12 O14 S4 Zn5
• Calculated formula: C52 H68 Cl2 N12 O14 S4 Zn5
• SMILES: [Zn](N=C=S)(N=C=S)(N=C=S)N=C=S.[Zn]1234[O]5[Zn]6([O]=C(O1)C)(OC(=[O]2)C)[N](=Cc1cc(Cl)cc(C=[N]3CC[N]24CCOCC2)c51)CC[N]16CCOCC1.[Zn]1234[O]5[Zn]6([O]=C(O1)C)(OC(=[O]2)C)[N](=Cc1cc(Cl)cc(C=[N]3CC[N]24CCOCC2)c51)CC[N]16CCOCC1
• Title of publication: Influence of para substituents in controlling photophysical behavior and different non-covalent weak interactions in zinc complexes of a phenol based "end-off" compartmental ligand.
• Authors of publication: Chakraborty, Prateeti; Adhikary, Jaydeep; Samanta, Sugata; Majumder, Ishani; Massera, Chiara; Escudero, Daniel; Ghosh, Sanjib; Bauza, Antonio; Frontera, Antonio; Das, Debasis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 20032 - 20044
• a: 12.77 ± 0.001 Å
• b: 17.504 ± 0.002 Å
• c: 17.798 ± 0.002 Å
• α: 64.249 ± 0.005°
• β: 72.721 ± 0.001°
• γ: 78.743 ± 0.002°
• Cell volume: 3411.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No