Information card for entry 2227602

Structure parameters

• Chemical name: 2,2'-(Disulfanediyl)dibenzoic acid–<i>N</i>,<i>N</i>'-bis(4-pyridylmethyl)ethanedithioamide (1/1)
• Formula: C28 H24 N4 O4 S4
• Calculated formula: C28 H24 N4 O4 S4
• SMILES: S=C(NCc1ccncc1)C(=S)NCc1ccncc1.S(Sc1c(cccc1)C(=O)O)c1c(cccc1)C(=O)O
• Title of publication: 2,2'-(Disulfanediyl)dibenzoic acid–<i>N</i>,<i>N</i>'-bis(4-pyridylmethyl)ethanedithioamide (1/1)
• Authors of publication: Arman, Hadi D.; Miller, Tyler; Poplaukhin, Pavel; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2592
• a: 18.502 ± 0.005 Å
• b: 10.624 ± 0.003 Å
• c: 15.026 ± 0.004 Å
• α: 90°
• β: 110.235 ± 0.005°
• γ: 90°
• Cell volume: 2771.3 ± 1.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.076
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes