Information card for entry 1554307

Structure parameters

• Formula: C38 H7 Br2 F10 N5 O3
• Calculated formula: C38 H7 Br2 F10 N5 O3
• Title of publication: The design of rigid cyclic tripyrrins: the importance of intermolecular interactions on aggregation and luminescence
• Authors of publication: Wang, Jun-Fei; Yao, Yuhang; Ning, Yingying; Meng, Yin-Shan; Hou, Chun-Liang; Zhang, Jing; Zhang, Jun-Long
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 1877
• a: 18.5573 ± 0.001 Å
• b: 18.3335 ± 0.0013 Å
• c: 14.8419 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5049.5 ± 0.6 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No