Information card for entry 7152939

Structure parameters

• Formula: C16 H20 Cl2 N4 O2
• Calculated formula: C16 H18 Cl2 N4 O2
• SMILES: [Cl-].[Cl-].O.O.NC(=[NH2+])c1cccc2cc3cccc(c3cc12)C(=[NH2+])N
• Title of publication: Four-component assembly in the crystalline state driven by amidinium-carboxylate salt bridge formation from an aqueous solution.
• Authors of publication: Kusukawa, Takahiro; Matsumoto, Kazuya; Nakamura, Hajime; Iizuka, Wataru; Toyama, Keisuke; Takeshita, Shota
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 3692 - 3698
• a: 22.853 ± 0.005 Å
• b: 7.5764 ± 0.0014 Å
• c: 10.434 ± 0.002 Å
• α: 90°
• β: 96.625 ± 0.017°
• γ: 90°
• Cell volume: 1794.5 ± 0.6 ų
• Cell temperature: 213.1 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No