Information card for entry 7226430

Structure parameters

• Formula: C36 H32 N2 O3
• Calculated formula: C36 H32 N2 O3
• SMILES: CCCCn1c2ccccc2[n+](c1)[C@H](C(=O)c1ccccc1)[C@@H](C1=C([O-])c2ccccc2C1=O)c1ccc(C)cc1.CCCCn1c2ccccc2[n+](c1)[C@@H](C(=O)c1ccccc1)[C@H](C1=C([O-])c2ccccc2C1=O)c1ccc(C)cc1
• Title of publication: Formation of zwitterionic salts via three-component reaction of benzimidazolium bromides, aromatic aldehydes and 1,3-indanedione
• Authors of publication: Jin, Gong; Sun, Jing; Yan, Chao Guo
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 30.451 ± 0.002 Å
• b: 9.3827 ± 0.0007 Å
• c: 25.6604 ± 0.0015 Å
• α: 90°
• β: 123.198 ± 0.003°
• γ: 90°
• Cell volume: 6134.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.1849
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2724
• Weighted residual factors for all reflections included in the refinement: 0.3124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No