Information card for entry 7237438

Structure parameters

• Formula: C42 H34 N2 S3
• Calculated formula: C42 H34 N2 S3
• Title of publication: The influence of molecular conformation on the photophysics of organic room temperature phosphorescent luminophores
• Authors of publication: Huang, Rongjuan; Ward, Jonathan S.; Kukhta, Nadzeya A.; Avó, João; Gibson, Jamie; Penfold, Thomas; Lima, João C.; Batsanov, Andrei S.; Berberan-Santos, Mário N.; Bryce, Martin R.; Dias, Fernando B.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 34
• Pages of publication: 9238
• a: 27.5841 ± 0.0007 Å
• b: 14.4337 ± 0.0004 Å
• c: 8.0484 ± 0.0002 Å
• α: 90°
• β: 90.3137 ± 0.0014°
• γ: 90°
• Cell volume: 3204.35 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No