Information card for entry 1564544

Structure parameters

• Formula: C4 H4 B K O12
• Calculated formula: C4 H4 B K O12
• SMILES: [B]12(OC(=O)OC(=O)O1)OC(=O)OC(=O)O2.[K+].O.O
• Title of publication: Unprecedented Formation of Potassium Borate Based Carbonate from Chloral Hydrate, Potassium Carbonate and Boric Acid
• Authors of publication: TOMBUL, Mustafa; TÜRKMENOGLU, Elmas; SAHIN, Onur
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2021
• Journal volume: 37
• Journal issue: 0
• Pages of publication: 45 - 47
• a: 11.0579 ± 0.001 Å
• b: 11.1695 ± 0.001 Å
• c: 9.0504 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1117.83 ± 0.18 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No