Information card for entry 7224948

Structure parameters

• Formula: C21 H13 F5 N4 O S
• Calculated formula: C21 H13 F5 N4 O S
• SMILES: c1(c(c(c(c(c1c1nc2c(cc3c(c2)nc2c(cccc2)n3)[nH]1)F)F)F)F)F.CS(C)=O
• Title of publication: A novel heteroacene 2-(perfluorophenyl)-1H-imidazo[4,5-b]phenazine for selective sensing of picric acid
• Authors of publication: Gu, Pei-Yang; Wang, Chengyuan; Nie, Lina; Long, Guankui; Zhang, Qichun
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 44
• Pages of publication: 37929
• a: 7.0576 ± 0.0006 Å
• b: 10.7369 ± 0.0012 Å
• c: 24.894 ± 0.002 Å
• α: 90°
• β: 91.844 ± 0.003°
• γ: 90°
• Cell volume: 1885.4 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No