Information card for entry 2202104

Structure parameters

• Common name: 4,5-ethylenedioxy[1,2,5]thiadiazolotetrathiafulvalene
• Chemical name: 5-(4,5-ethylenedioxy-1,3-dithiol-2-ylidene)-1,3,2,4,6-diazatrithiapentalene
• Formula: C8 H4 N2 O2 S5
• Calculated formula: C8 H4 N2 O2 S5
• SMILES: S1C(=[S]c2nsnc12)C1=[S]C2=C(S1)OCCO2
• Title of publication: An unsymmetrical tetrathiafulvalene with a fused 1,2,5-thiadiazole ring and an ethylenedioxy group
• Authors of publication: Tomura, Masaaki; Yamashita, Yoshiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o145 - o147
• a: 21.7363 ± 0.001 Å
• b: 12.9552 ± 0.0006 Å
• c: 3.9938 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1124.65 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1509
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes