Information card for entry 7221733

Structure parameters

• Common name: Pyrazino-tetrathiafulvalene-pyrrole
• Chemical name: 2-(5H-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene)-[1,3]dithiolo[4,5-b]pyrazine
• Formula: C10 H5 N3 S4
• Calculated formula: C10 H5 N3 S4
• SMILES: S1C(Sc2nccnc12)=C1Sc2c[nH]cc2S1
• Title of publication: Effective Tuning of the Electronic and Photophysical Properties of Tetrathiafulvalene Pyrroles via Aromatic Heterocycle Annulation
• Authors of publication: Park, Jung Su; Kim, Jihae; Kim, Yong-Hoon; Sessler, Jonathan L.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.166 ± 0.0004 Å
• b: 9.365 ± 0.0005 Å
• c: 15.16 ± 0.0009 Å
• α: 90°
• β: 102.045 ± 0.002°
• γ: 90°
• Cell volume: 1133.83 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No