Information card for entry 2236852

Structure parameters

• Chemical name: 1,2-Bis{4-[1-(anthracen-9-ylmethyl)-1<i>H</i>-1,2,3-triazol-4-yl]phenyl}- 1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethane
• Formula: C58 H44 N6 S8
• Calculated formula: C58 H44 N6 S8
• SMILES: CSC1=C(SC)SC(=C(C(=C2SC(=C(S2)SC)SC)c2ccc(cc2)c2nnn(c2)Cc2c3ccccc3cc3c2cccc3)c2ccc(cc2)c2nnn(c2)Cc2c3ccccc3cc3c2cccc3)S1
• Title of publication: 1,2-Bis{4-[1-(anthracen-9-ylmethyl)-1<i>H</i>-1,2,3-triazol-4-yl]phenyl}-1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethane
• Authors of publication: Mulla, Karimulla; Zhao, Yuming; Dawe, Louise N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3298 - o3299
• a: 15.906 ± 0.004 Å
• b: 14.737 ± 0.003 Å
• c: 21.57 ± 0.005 Å
• α: 90°
• β: 98.846 ± 0.007°
• γ: 90°
• Cell volume: 4996 ± 2 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.0729
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes