Information card for entry 1503543

Structure parameters

• Chemical name: [1,2]dithiino[3,4-c:6,5-c']dipyridine
• Formula: C10 H6 N2 S2
• Calculated formula: C10 H6 N2 S2
• SMILES: S1Sc2c(c3ccncc13)ccnc2
• Title of publication: Spring open two-plus-two electron storage in a disulfide-strapped methyl viologen derivative.
• Authors of publication: Benniston, Andrew C.; Hagon, Jerry; He, Xiaoyan; Yang, Songjie; Harrington, Ross W.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 506 - 509
• a: 12.3446 ± 0.0006 Å
• b: 7.2892 ± 0.0003 Å
• c: 10.3201 ± 0.0005 Å
• α: 90°
• β: 105.901 ± 0.005°
• γ: 90°
• Cell volume: 893.09 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No