Information card for entry 7212786

Structure parameters

• Formula: C19 H33 Br N2 O
• Calculated formula: C19 H33 Br N2 O
• SMILES: [Br-].O.n1(c[n+](c2ccccc12)CCCCCC)CCCCCC
• Title of publication: N,N′-Dihexylbenzimidazolium salts. Anion-controlled bilayer structures viaπ‒π dimer or C‒H⋯π catemer motifs
• Authors of publication: Lee, Kwang-Ming; Lee, Ching-Kuan; Lin, Ivan J. B.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4347
• a: 9.096 ± 0.01 Å
• b: 9.1414 ± 0.0014 Å
• c: 13.805 ± 0.003 Å
• α: 71.505 ± 0.015°
• β: 78.19 ± 0.05°
• γ: 76.7 ± 0.03°
• Cell volume: 1048.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No