Information card for entry 4029771

Structure parameters

• Formula: C20 H22 N4
• Calculated formula: C20 H22 N4
• SMILES: n1(cnc(c1C)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: 9.3287 ± 0.0001 Å
• b: 9.479 ± 0.0001 Å
• c: 10.4921 ± 0.0002 Å
• α: 87.4755 ± 0.0006°
• β: 70.5173 ± 0.0006°
• γ: 76.4271 ± 0.0006°
• Cell volume: 849.64 ± 0.02 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: 0.0538
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1137
• 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