Information card for entry 7715088

Structure parameters

• Chemical name: TTF(PhPhCOOMe)4
• Formula: C62 H44 O8 S4
• Calculated formula: C62 H44 O8 S4
• SMILES: S1C(=C(SC1=C1SC(=C(S1)c1ccc(c2ccc(C(=O)OC)cc2)cc1)c1ccc(c2ccc(C(=O)OC)cc2)cc1)c1ccc(c2ccc(C(=O)OC)cc2)cc1)c1ccc(c2ccc(cc2)C(=O)OC)cc1
• Title of publication: A redox active rod coordination polymer from tetrakis(4-carboxylic acid biphenyl)tetrathiafulvalene.
• Authors of publication: Zigon, Nicolas; Solano, Federica; Auban-Senzier, Pascale; Grolleau, Stéphane; Devic, Thomas; Zolotarev, Pavel N.; Proserpio, Davide M.; Barszcz, Bolesław; Olejniczak, Iwona; Avarvari, Narcis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 4805 - 4813
• a: 9.0464 ± 0.0006 Å
• b: 16.8087 ± 0.0008 Å
• c: 21.6001 ± 0.0011 Å
• α: 69.636 ± 0.005°
• β: 85.008 ± 0.005°
• γ: 75.34 ± 0.005°
• Cell volume: 2978.9 ± 0.3 ų
• Cell temperature: 294.7 ± 0.8 K
• Ambient diffraction temperature: 294.7 ± 0.8 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No