Information card for entry 1564807

Structure parameters

• Formula: C41 H36 I2 N4 O2
• Calculated formula: C41 H36 I2 N4 O2
• Title of publication: Effects of Self-Assembly on the Photogeneration of Radical Cations in Halogenated Triphenylamines
• Authors of publication: Hossain, Muhammad Saddam; Sindt, Ammon J.; Goodlett, Dustin W.; Shields, Dylan J.; O’Connor, Colin J.; Antevska, Aleksandra; Karakalos, Stavros G.; Smith, Mark D.; Garashchuk, Sophya; Do, Thanh D.; Gudmundsdottir, Anna D.; Shimizu, Linda S.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2021
• Journal volume: 125
• Journal issue: 36
• Pages of publication: 19991 - 20002
• a: 14.8483 ± 0.001 Å
• b: 26.8994 ± 0.0018 Å
• c: 9.0681 ± 0.0006 Å
• α: 90°
• β: 97.531 ± 0.001°
• γ: 90°
• Cell volume: 3590.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No