Information card for entry 8103260

Structure parameters

• Chemical name: 2-(2-(2-(2-(1<i>H</i>-benzo[<i>d</i>]imidazol-2-yl)phenyl)disulfanyl)phenyl) -1<i>H</i>-benzo[<i>d</i>]imidazole-<i>N</i>,<i>N'</i>-dionium sulfate tetrahydrate
• Formula: C26 H28 N4 O8 S3
• Calculated formula: C26 H28 N4 O8 S3
• SMILES: S(Sc1c(c2[nH]c3c([nH+]2)cccc3)cccc1)c1c(c2[nH]c3c([nH+]2)cccc3)cccc1.S(=O)(=O)([O-])[O-].O.O.O.O
• Title of publication: Refinement of the crystal structure of 2-{2-[2-(1H-benzo[d]imidazol-2-ylphenyl)disulfanyl]phenyl}-1H-benzo[d]imidazole-N,N'-diium sulfate tetrahydrate, [C26H20N4S2][SO4] • 4H2O, at 100 K
• Authors of publication: Irvin Booysen; Thulani Hlela; Anna Soares; Thomas Gerber; Eric Hosten; Richard Betz
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 639
• a: 14.805 ± 0.0003 Å
• b: 15.157 ± 0.0004 Å
• c: 12.313 ± 0.0003 Å
• α: 90°
• β: 90.206 ± 0.001°
• γ: 90°
• Cell volume: 2763.01 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0405
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No