Information card for entry 7200724

Structure parameters

• Formula: C20 H26 N4 O5 S
• Calculated formula: C20 H26 N4 O5 S
• SMILES: [nH]1c2ccccc2[nH+]c1CCCCCCc1[nH]c2ccccc2[nH+]1.S(=O)(=O)([O-])[O-].O
• Title of publication: Molecular bricklaying II. : Anion and chain length effects in bisbenzimidazolonium salts
• Authors of publication: Verdan, Simon; Melich, Xavier; Bernardinelli, Gérald; Williams, Alan F.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1416
• a: 12.5425 ± 0.001 Å
• b: 12.2044 ± 0.0007 Å
• c: 13.7212 ± 0.001 Å
• α: 90°
• β: 106.133 ± 0.009°
• γ: 90°
• Cell volume: 2017.6 ± 0.3 ų
• Cell temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• 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: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No