Information card for entry 7025966

Structure parameters

• Formula: C15 H16 N2 O4 S2
• Calculated formula: C15 H16 N2 O4 S2
• SMILES: [nH]1c([nH+]c2ccccc12)c1c(cccc1)S(=O)(=O)[O-].S(=O)(C)C
• Title of publication: Coordination chemistry of a bis(benzimidazole) disulfide: eleven membered chelate ring in cobalt(II), zinc(II) and cadmium(II) halide compounds; oxidative disulfide cleavage when coordinated to nickel(II).
• Authors of publication: Esparza-Ruiz, Adriana; González-Gómez, Guadalupe; Mijangos, Edgar; Peña-Hueso, Adrián; López-Sandoval, Horacio; Flores-Parra, Angelina; Contreras, Rosalinda; Barba-Behrens, Norah
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 27
• Pages of publication: 6302 - 6309
• a: 8.2067 ± 0.0004 Å
• b: 10.0694 ± 0.0006 Å
• c: 10.4613 ± 0.0006 Å
• α: 92.409 ± 0.002°
• β: 109.175 ± 0.002°
• γ: 98.036 ± 0.003°
• Cell volume: 804.92 ± 0.08 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0819
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.1014
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0915
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No