Information card for entry 7250867

Structure parameters

• Formula: C14 H9 I
• Calculated formula: C14 H9 I
• Title of publication: Interplay of C–H⋯F and halogen bonding interactions for tunable room-temperature phosphorescence in iododiphenylacetylene systems
• Authors of publication: Morita, Masato; Yasui, Motohiro; Konno, Tsutomu; Yamada, Shigeyuki
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 41
• Pages of publication: 6735 - 6741
• a: 7.5797 ± 0.0004 Å
• b: 5.9809 ± 0.0004 Å
• c: 52.204 ± 0.003 Å
• α: 90°
• β: 91.697 ± 0.004°
• γ: 90°
• Cell volume: 2365.5 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 3
• Hermann-Mauguin space group symbol: P 1 2 1
• Hall space group symbol: P 2y
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No