Information card for entry 7057719

Structure parameters

• Formula: C5 H9 Br2 Cd N O3
• Calculated formula: C5 H9 Br2 Cd N O3
• Title of publication: Synthesis, crystal growth, physio-chemical characterization and quantum chemical calculations of NLO active metal‒organic crystal: dibromo(4-hydroxy-l-proline)cadmium(ii) for non-linear optical applications
• Authors of publication: Boopathi, K.; Babu, S. Moorthy; Jagan, R.; Athimoolam, S.; Ramasamy, P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 21
• Pages of publication: 17464
• a: 7.8799 ± 0.0006 Å
• b: 7.4837 ± 0.0005 Å
• c: 8.0522 ± 0.0006 Å
• α: 90°
• β: 102.935 ± 0.003°
• γ: 90°
• Cell volume: 462.8 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.616
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No