Information card for entry 7229848

Structure parameters

• Formula: C36 H40 N2 O4 S4
• Calculated formula: C36 H40 N2 O4 S4
• Title of publication: A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes.
• Authors of publication: Cappuccino, C.; Mazzeo, P. P.; Salzillo, T.; Venuti, E.; Giunchi, A.; Della Valle, R. G.; Brillante, A.; Bettini, C.; Melucci, M.; Maini, L.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 3630 - 3636
• a: 5.406 ± 0.006 Å
• b: 5.135 ± 0.005 Å
• c: 32.36 ± 0.03 Å
• α: 101.877 ± 0.003°
• β: 91.55 ± 0.003°
• γ: 94.423 ± 0.002°
• Cell volume: 875.6 ± 1.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor R(I) for significantly intense reflections: 0.0242
• Goodness-of-fit parameter for all reflections: 5.32527
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.775375 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No