Information card for entry 7226431

Structure parameters

• Formula: C31 H31 Cl N2 O5
• Calculated formula: C31 H31 Cl N2 O5
• SMILES: CCCCn1c2ccccc2[n+](c1)[C@@H](C(=O)OCC)[C@H](C1=C([O-])c2ccccc2C1=O)c1ccc(cc1)Cl.O.CCCCn1c2ccccc2[n+](c1)[C@H](C(=O)OCC)[C@@H](C1=C([O-])c2ccccc2C1=O)c1ccc(cc1)Cl.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: 9.1914 ± 0.0017 Å
• b: 12.057 ± 0.002 Å
• c: 13.832 ± 0.003 Å
• α: 71.029 ± 0.006°
• β: 80.098 ± 0.006°
• γ: 78.561 ± 0.006°
• Cell volume: 1411.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No