Information card for entry 7247438

Structure parameters

• Chemical name: 3TCNQ2NPE
• Formula: C35 H19 N7
• Calculated formula: C35 H19 N7
• 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: 9.8862 ± 0.0004 Å
• b: 11.8127 ± 0.0005 Å
• c: 12.3102 ± 0.0005 Å
• α: 93.827 ± 0.003°
• β: 93.94 ± 0.003°
• γ: 111.868 ± 0.004°
• Cell volume: 1324.38 ± 0.1 ų
• Cell temperature: 102 ± 3 K
• Ambient diffraction temperature: 102 ± 3 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No