Information card for entry 7226333

Structure parameters

• Formula: C17 H27 B F4 N2 O3
• Calculated formula: C17 H27 B F4 N2 O3
• SMILES: [B](F)(F)(F)[F-].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: 6.9325 ± 0.0004 Å
• b: 9.5052 ± 0.0006 Å
• c: 15.5569 ± 0.001 Å
• α: 100.851 ± 0.003°
• β: 90.364 ± 0.002°
• γ: 104.223 ± 0.002°
• Cell volume: 974.44 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No