Information card for entry 7051841

Structure parameters

• Formula: C18 H24 Cl2 N4 O4
• Calculated formula: C18 H24 Cl2 N4 O4
• SMILES: O[C@H](c1[nH]c2ccccc2[nH+]1)[C@H](O)c1[nH]c2ccccc2[nH+]1.[Cl-].[Cl-].OCC.O.O[C@@H](c1[nH]c2ccccc2[nH+]1)[C@@H](O)c1[nH]c2ccccc2[nH+]1.[Cl-].[Cl-].OCC.O
• Title of publication: The clash of the synthons: crystal structures of benzimidazole‒alcohol‒carboxylic acids
• Authors of publication: Delval, Franck; Spyratou, Alexandra; Verdan, Simon; Bernardinelli, Gerald; Williams, Alan F.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 8
• Pages of publication: 1394
• a: 8.079 ± 0.0005 Å
• b: 8.201 ± 0.0006 Å
• c: 16.3774 ± 0.0013 Å
• α: 84.534 ± 0.009°
• β: 84.929 ± 0.009°
• γ: 71.783 ± 0.008°
• Cell volume: 1024.05 ± 0.14 ų
• Cell temperature: 150 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 significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.45
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No