Information card for entry 7226429

Structure parameters

• Formula: C39 H42 Cl N3 O6
• Calculated formula: C39 H42 Cl N3 O6
• SMILES: CCCC[n+]1c2ccccc2n(c1)[C@@H](C(=O)c1ccc(cc1)Cl)[C@@H](C1=C([O-])c2ccccc2C1=O)c1cc(C)ccc1.C(=O)N(C)C.O.O.CCCC[n+]1c2ccccc2n(c1)[C@H](C(=O)c1ccc(cc1)Cl)[C@H](C1=C([O-])c2ccccc2C1=O)c1cc(C)ccc1.C(=O)N(C)C.O.O
• 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: 8.8753 ± 0.0017 Å
• b: 16.06 ± 0.003 Å
• c: 26.02 ± 0.005 Å
• α: 90°
• β: 94.574 ± 0.006°
• γ: 90°
• Cell volume: 3697 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No