Information card for entry 2236070

Structure parameters

• Common name: bis(2-hydroxyethyl)ammonium 2-bromophenolate
• Chemical name: bis(2-hydroxyethyl)ammonium 2-bromophenolate
• Formula: C10 H16 Br N O3
• Calculated formula: C10 H16 Br N O3
• SMILES: c1(ccccc1Br)[O-].C(C[NH2+]CCO)O
• Title of publication: Bis(2-hydroxyethyl)ammonium 2-bromophenolate
• Authors of publication: Padayachy, Kamentheren; Fernandes, Manuel A.; Marques, Helder M.; Lemmerer, Andreas; de Sousa, Alvaro S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2610
• a: 8.0592 ± 0.0001 Å
• b: 7.6653 ± 0.0001 Å
• c: 9.7659 ± 0.0002 Å
• α: 90°
• β: 107.25 ± 0.001°
• γ: 90°
• Cell volume: 576.164 ± 0.016 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes