Information card for entry 2021118

Structure parameters

• Chemical name: Diethylammonium bis(2-oxidobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^2^)borate
• Formula: C18 H20 B N O6
• Calculated formula: C18 H20 B N O6
• Title of publication: Synthesis, structure characterization, photoluminescence properties and TD‒DFT calculations for two new borates
• Authors of publication: Hadjadj, Nasreddine; Dems, Mohamed AbdEsselem; Merazig, Hocine; Bendjeddou, Lamia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 411 - 417
• a: 9.05 ± 0.005 Å
• b: 10.006 ± 0.005 Å
• c: 11.082 ± 0.005 Å
• α: 69.207 ± 0.005°
• β: 79.497 ± 0.005°
• γ: 82.267 ± 0.005°
• Cell volume: 919.8 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes