Information card for entry 7245228

Structure parameters

• Formula: C41.89 H35.78 I4 N4 O2.45
• Calculated formula: C41.888 H35.776 I4 N4 O2.444
• Title of publication: Structure–property investigations in urea tethered iodinated triphenylamines
• Authors of publication: Hossain, Muhammad Saddam; Ahmed, Fiaz; Karakalos, Stavros G.; Smith, Mark D.; Pant, Namrata; Garashchuk, Sophya; Greytak, Andrew B.; Docampo, Pablo; Shimizu, Linda S.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2022
• a: 9.5202 ± 0.0004 Å
• b: 10.0356 ± 0.0004 Å
• c: 23.9703 ± 0.0009 Å
• α: 92.092 ± 0.002°
• β: 100.214 ± 0.002°
• γ: 114.586 ± 0.002°
• Cell volume: 2033.89 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No