Information card for entry 7245229

Structure parameters

• Formula: C20 H17 I2 N3 O
• Calculated formula: C20 H17 I2 N3 O
• SMILES: Ic1ccc(N(c2ccc(CNC(=O)N)cc2)c2ccc(I)cc2)cc1
• 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: 9.4579 ± 0.0004 Å
• b: 9.9193 ± 0.0004 Å
• c: 23.4761 ± 0.0009 Å
• α: 90.91 ± 0.001°
• β: 99.539 ± 0.002°
• γ: 114.954 ± 0.001°
• Cell volume: 1960.13 ± 0.14 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: 0.0442
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No