Information card for entry 2218799

Structure parameters

• Chemical name: 9-[4,5-Bis(benzylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-diazafluorene
• Formula: C28 H20 N2 S4
• Calculated formula: C28 H20 N2 S4
• SMILES: C1(=C(SC(S1)=C1c2cccnc2c2c1cccn2)SCc1ccccc1)SCc1ccccc1
• Title of publication: 9-[4,5-Bis(benzylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-diazafluorene
• Authors of publication: Zhong, Xu-Dong; Zhu, Yu-Lan; Wu, Xue; Jin, Jing-Yi; Tang, Xue-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1353
• a: 16.5133 ± 0.0004 Å
• b: 11.4036 ± 0.0003 Å
• c: 13.1406 ± 0.0003 Å
• α: 90°
• β: 100.246 ± 0.001°
• γ: 90°
• Cell volume: 2435.06 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes