Information card for entry 7237272

Structure parameters

• Formula: C46 H38 Cl6 N4 O6 S2
• Calculated formula: C46 H38 Cl6 N4 O6 S2
• Title of publication: Tuning the structural and spectroscopic properties of donor–acceptor–donor oligomers via mutual X-bonding, H-bonding, and π–π interactions
• Authors of publication: Weldeab, Asmerom O.; Steen, April; Starkenburg, Daken J.; Williams, Jon Steven Dal; Abboud, Khalil A.; Xue, Jiangeng; Hammer, Nathan I.; Castellano, Ronald K.; Watkins, Davita L.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 44
• Pages of publication: 11992
• a: 8.2494 ± 0.0003 Å
• b: 9.3069 ± 0.0004 Å
• c: 15.1499 ± 0.0007 Å
• α: 87.1718 ± 0.001°
• β: 78.7559 ± 0.001°
• γ: 77.6043 ± 0.0009°
• Cell volume: 1114.2 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No