Information card for entry 7152938

Structure parameters

• Formula: C14 H14 Br2 N4
• Calculated formula: C14 H14 Br2 N4
• SMILES: c1(c2c(ccc1)c1c2c(ccc1)C(=[NH2+])N)C(=[NH2+])N.[Br-].[Br-]
• 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: 9.3274 ± 0.0013 Å
• b: 21.826 ± 0.003 Å
• c: 7.1188 ± 0.0009 Å
• α: 90°
• β: 94.249 ± 0.011°
• γ: 90°
• Cell volume: 1445.3 ± 0.3 ų
• Cell temperature: 213.1 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No