Information card for entry 4511543

Structure parameters

• Formula: C15 H16 Cl N5 O2 Zn
• Calculated formula: C15 H16 Cl N5 O2 Zn
• 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: 16.9993 ± 0.0006 Å
• b: 7.5278 ± 0.0003 Å
• c: 13.5447 ± 0.0005 Å
• α: 90°
• β: 100.037 ± 0.001°
• γ: 90°
• Cell volume: 1706.75 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No