Information card for entry 2311841

Structure parameters

• Chemical name: Dicyclohexylammonium bromoacetate
• Formula: C14 H26 Br N O2
• Calculated formula: C14 H26 Br N O2
• SMILES: BrCC(=O)[O-].[NH2+](C1CCCCC1)C1CCCCC1
• Title of publication: Dicyclohexylammonium bromoacetate: a low molecular mass organogelator with a one-dimensional secondary ammonium monocarboxylate (SAM) synthon.
• Authors of publication: Rojek, Tomasz; Lis, Tadeusz; Matczak-Jon, Ewa
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 7
• Pages of publication: 593 - 597
• a: 8.847 ± 0.003 Å
• b: 17.679 ± 0.006 Å
• c: 9.564 ± 0.003 Å
• α: 90°
• β: 100.38 ± 0.02°
• γ: 90°
• Cell volume: 1471.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No