Information card for entry 4511541

Structure parameters

• Formula: C28 H38 Cl4 N4 O12 Zn
• Calculated formula: C28 H38 Cl4 N4 O12 Zn
• SMILES: [Zn]12(Oc3ccc(Cl)cc3C=[N]1CCC[NH+]1CCOCC1)Oc1ccc(Cl)cc1C=[N]2CCC[NH+]1CCOCC1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 9.835 ± 0.002 Å
• b: 12.723 ± 0.003 Å
• c: 14.592 ± 0.004 Å
• α: 84.277 ± 0.003°
• β: 87.288 ± 0.003°
• γ: 76.841 ± 0.003°
• Cell volume: 1768.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No