Information card for entry 4029803

Structure parameters

• Formula: C18 H29 N5 O2
• Calculated formula: C18 H29 N5 O2
• SMILES: n1(c(nc2ccccc12)N)/C(=N\C(C)C)NC(C)C.O=C(OCC)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: 18.066 ± 0.004 Å
• b: 10.234 ± 0.002 Å
• c: 22.275 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4118.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No