Information card for entry 7152937

Structure parameters

• Formula: C16 H20 Cl2 N4 O
• Calculated formula: C16 H20 Cl2 N4 O
• SMILES: [Cl-].[Cl-].O.[NH2+]=C(N)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: 10.8452 ± 0.0019 Å
• b: 20.44 ± 0.003 Å
• c: 8.5123 ± 0.0018 Å
• α: 90°
• β: 106.969 ± 0.015°
• γ: 90°
• Cell volume: 1804.8 ± 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No