Information card for entry 7243029

Structure parameters

• Formula: C29 H16 F6 N2 S
• Calculated formula: C29 H16 F6 N2 S
• Title of publication: Mechanophotonic aspects of a room temperature phosphorescent flexible organic microcrystal
• Authors of publication: Kumar, Avulu Vinod; Rohullah, Mehdi; Ravi, Jada; Godumala, Mallesham; Annadhasan, Mari; Chandrasekar, Rajadurai
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 5774 - 5779
• a: 12.6615 ± 0.0007 Å
• b: 4.8528 ± 0.0002 Å
• c: 39.0056 ± 0.0017 Å
• α: 90°
• β: 98.502 ± 0.004°
• γ: 90°
• Cell volume: 2370.31 ± 0.19 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2165
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.1965
• Weighted residual factors for all reflections included in the refinement: 0.3128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No