Information card for entry 7249422

Structure parameters

• Formula: C43.43 H40.29 Br2 N6 O2.72 S0.71
• Calculated formula: C43.432 H40.296 Br2 N6 O2.716 S0.716
• Title of publication: Examination of Photoinduced Radicals in Two Crystal Forms of Tri-phenylamine Bis-Urea Macrocycles.
• Authors of publication: Islam, Md Faizul; Wijesekera, Gamage Isuri P.; Sindt, Ammon J.; Smith, Mark D.; Shimizu, Linda S.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 15.878 ± 0.002 Å
• b: 4.6413 ± 0.0006 Å
• c: 26.735 ± 0.003 Å
• α: 90°
• β: 99.584 ± 0.003°
• γ: 90°
• Cell volume: 1942.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0823
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No