Information card for entry 7247439

Structure parameters

• Formula: C27 H15 N5
• Calculated formula: C27 H15 N5
• Title of publication: Comparing the structures and photophysical properties of two charge transfer co-crystals.
• Authors of publication: Abou Taka, Ali; Reynolds, 3rd, Joseph E; Cole-Filipiak, Neil C; Shivanna, Mohana; Yu, Christine J.; Feng, Patrick; Allendorf, Mark D.; Ramasesha, Krupa; Stavila, Vitalie; McCaslin, Laura M.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 40
• Pages of publication: 27065 - 27074
• a: 6.7312 ± 0.0003 Å
• b: 36.6599 ± 0.0013 Å
• c: 9.515 ± 0.0004 Å
• α: 90°
• β: 106.283 ± 0.004°
• γ: 90°
• Cell volume: 2253.79 ± 0.17 ų
• Cell temperature: 99.95 ± 0.1 K
• Ambient diffraction temperature: 99.95 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.1237
• Weighted residual factors for significantly intense reflections: 0.333
• Weighted residual factors for all reflections included in the refinement: 0.3397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No