Information card for entry 7226332

Structure parameters

• Formula: C17 H27 Br N2 O3
• Calculated formula: C17 H27 Br N2 O3
• SMILES: [Br-].O=C(N)c1c[n+](ccc1)CCCCCCCCCCC(=O)O
• Title of publication: C‒H⋯O or N‒H⋯O hydrogen bonded biomimetic dimerized rectangular secondary structural motifs formed by L-shaped fatty acid-substituted nicotinamide salts with PF6−, BF4−, NO3−and Br−anions
• Authors of publication: Su, Padi Yi-Syong; Chang, Chia-Ju; Lee, Kwang-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 39
• Pages of publication: 7516
• a: 4.6813 ± 0.0003 Å
• b: 8.4396 ± 0.0005 Å
• c: 23.3456 ± 0.0015 Å
• α: 80.193 ± 0.002°
• β: 88.216 ± 0.002°
• γ: 80.574 ± 0.002°
• Cell volume: 896.59 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.029
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No