Information card for entry 1554305

Structure parameters

• Formula: C32 H7 Cl4 F10 N3 O2
• Calculated formula: C32 H7 Cl4 F10 N3 O2
• SMILES: c1(C2=c3nc(Oc4c(Cl)c(c(Oc5nc(=C(c6c(F)c(F)c(c(F)c6F)F)c6[nH]c2cc6)cc5)c(c4Cl)Cl)Cl)cc3)c(c(F)c(c(F)c1F)F)F
• 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: 6.4792 ± 0.0004 Å
• b: 25.1943 ± 0.0014 Å
• c: 10.1094 ± 0.0006 Å
• α: 90°
• β: 106.673 ± 0.006°
• γ: 90°
• Cell volume: 1580.87 ± 0.17 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No