Information card for entry 4029801

Structure parameters

• Formula: C32 H30 N6
• Calculated formula: C32 H30 N6
• SMILES: n12c(n(c(nc1nc1cc(c(cc21)C)C)Nc1ccc(C)cc1)c1ccc(C)cc1)=Nc1ccc(C)cc1
• 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: 10.2471 ± 0.0002 Å
• b: 10.8387 ± 0.0002 Å
• c: 13.1028 ± 0.0002 Å
• α: 73.0483 ± 0.0008°
• β: 69.9698 ± 0.0009°
• γ: 88.6849 ± 0.0007°
• Cell volume: 1303.04 ± 0.04 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: 0.0932
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No