Information card for entry 2229982

Structure parameters

• Chemical name: Bis{2-[4-(methylsulfanyl)phenyl]-1<i>H</i>-benzimidazol-3-ium} tetrabromidocuprate(II) dihydrate
• Formula: C28 H30 Br4 Cu N4 O2 S2
• Calculated formula: C28 H30 Br4 Cu N4 O2 S2
• SMILES: [Br-][Cu](Br)(Br)[Br-].S(C)c1ccc(cc1)c1[nH]c2c([nH+]1)cccc2.S(C)c1ccc(cc1)c1[nH]c2ccccc2[nH+]1.O.O
• Title of publication: Bis{2-[4-(methylsulfanyl)phenyl]-1<i>H</i>-benzimidazol-3-ium} tetrabromidocuprate(II) dihydrate
• Authors of publication: Manjunatha, M. N.; Ziaulla, Mohamed; Sankolli, Ravish; Begum, Noor Shahina; Nagasundara, K. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m578
• a: 7.6878 ± 0.0005 Å
• b: 11.8358 ± 0.0007 Å
• c: 18.5485 ± 0.0009 Å
• α: 85.305 ± 0.004°
• β: 84.778 ± 0.005°
• γ: 80.692 ± 0.005°
• Cell volume: 1654.74 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes