Information card for entry 4511544

Structure parameters

• Formula: C26 H34 Cl2 N10 O5 Zn2
• Calculated formula: C26 H34 Cl2 N10 O5 Zn2
• SMILES: [Zn]12([N](=Cc3c(O2)ccc(Cl)c3)CC[N]21CCOCC2)(N=N#N)N=N#[N][Zn]1(Oc2c(cc(Cl)cc2)C=[N]1CCN1CCOCC1)[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: 8.8137 ± 0.0007 Å
• b: 14.6565 ± 0.0011 Å
• c: 25.2937 ± 0.0019 Å
• α: 90°
• β: 96.03 ± 0.003°
• γ: 90°
• Cell volume: 3249.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No