Information card for entry 4029798

Structure parameters

• Formula: C21 H30 N4
• Calculated formula: C21 H30 N4
• SMILES: n1(c(nc2c1cccc2)C)C(=N\C1CCCCC1)/NC1CCCCC1
• Title of publication: Inversion symmetry and local vs. dispersive interactions in the nucleation of hydrogen bonded cyclic n-mer and tape of imidazolecarboxamidines.
• Authors of publication: Long, Sihui; Muthusamy, Venkatraj; Willis, Peter G.; Parkin, Sean; Cammers, Arthur
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2008
• Journal volume: 4
• Pages of publication: 23
• a: 9.3343 ± 0.0004 Å
• b: 9.6107 ± 0.0004 Å
• c: 12.4635 ± 0.0007 Å
• α: 70.786 ± 0.002°
• β: 74.417 ± 0.002°
• γ: 67.211 ± 0.002°
• Cell volume: 960.51 ± 0.08 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No