Information card for entry 7061490

Structure parameters

• Chemical name: beta-TTF-DPNI
• Formula: C30 H16 N4 O4 S4
• Calculated formula: C30 H16 N4 O4 S4
• Title of publication: Charge transfer in mixed and segregated stacks of tetrathiafulvalene, tetrathianaphthalene and naphthalene diimide: a structural, spectroscopic and computational study
• Authors of publication: Leong, Chanel F.; Chan, Bun; Liu, Tianfu; Moore, Harrison S.; Hod, Idan; Solomon, Marcello B.; Usov, Pavel M.; Hupp, Joseph T.; Farha, Omar; D’Alessandro, Deanna M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 10026 - 10036
• a: 13.3254 ± 0.0002 Å
• b: 8.4711 ± 0.0001 Å
• c: 11.8242 ± 0.0001 Å
• α: 90°
• β: 101.086 ± 0.001°
• γ: 90°
• Cell volume: 1309.82 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0295
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No