Information card for entry 4029779

Structure parameters

• Formula: C21 H24 N4
• Calculated formula: C21 H24 N4
• SMILES: n1(c(nc(c1C)C)C)/C(=N\c1ccc(cc1)C)Nc1ccc(cc1)C
• 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: 9.8002 ± 0.0001 Å
• b: 7.2445 ± 0.0001 Å
• c: 26.1183 ± 0.0004 Å
• α: 90°
• β: 94.6725 ± 0.0006°
• γ: 90°
• Cell volume: 1848.17 ± 0.04 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1342
• 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