Information card for entry 4511542

Structure parameters

• Formula: C28 H36 Cl2 N6 O6 S2 Zn2
• Calculated formula: C28 H36 Cl2 N6 O6 S2 Zn2
• SMILES: [Zn]12(Oc3ccc(Cl)cc3C=[N]1CC[N]12CCOCC1)(N=C=S)N=C=S.[Zn]12(Oc3ccc(Cl)cc3C=[N]1CC[N]12CCOCC1)([OH2])[OH2]
• Title of publication: Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zinc(II) Complexes
• Authors of publication: Chakraborty, Prateeti; Adhikary, Jaydeep; Samanta, Sugata; Escudero, Daniel; Castro, Abril C.; Swart, Marcel; Ghosh, Sanjib; Bauzá, Antonio; Frontera, Antonio; Zangrando, Ennio; Das, Debasis
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 4111
• a: 9.0372 ± 0.0012 Å
• b: 12.5384 ± 0.0016 Å
• c: 15.1211 ± 0.0019 Å
• α: 89.705 ± 0.002°
• β: 86.941 ± 0.002°
• γ: 84.171 ± 0.002°
• Cell volume: 1702.1 ± 0.4 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: 0.0608
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No