Information card for entry 4029788

Structure parameters

• Formula: C20 H22 N4 O
• Calculated formula: C19.768 H21.536 N4 O0.884
• SMILES: c1n(ccn1)/C(=N/c1ccc(cc1)C)Nc1ccc(cc1)C.CC(=O)OCC
• 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: 5.717 ± 0.0011 Å
• b: 13.99 ± 0.003 Å
• c: 22.318 ± 0.005 Å
• α: 90°
• β: 93.12 ± 0.03°
• γ: 90°
• Cell volume: 1782.4 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No