Information card for entry 2200876

Structure parameters

• Chemical name: Ammonium 2,7-dimethyl-5-bora-1,4,6,9-tetroxaspiro[4.4]nonane-3,8-dionate
• Formula: C6 H12 B N O6
• Calculated formula: C6 H12 B N O6
• SMILES: [B]12(OC(=O)[C@H](C)O1)OC(=O)[C@H](C)O2.[NH4+]
• Title of publication: Ammonium 2,7-dimethyl-5-bora-1,4,6,9-tetroxaspiro[4.4]nonane-3,8-dionate (ammonium borodilactate)
• Authors of publication: Angeli Mary, P. A; Dhanuskodi, S; Thamotharan, S; Parthasarathi, V
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o45 - o47
• a: 9.3254 ± 0.0011 Å
• b: 11.9482 ± 0.0015 Å
• c: 8.5578 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 953.53 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes