Information card for entry 4020176

Structure parameters

• Formula: C17 H10 Br F3 N4 O2
• Calculated formula: C17 H10 Br F3 N4 O2
• SMILES: C1(=NC(C(=NN1)c1ccccc1)=NOC(=O)c1ccc(Br)cc1)C(F)(F)F
• Authors of publication: Silvestre Buscemi; Andrea Pace; Antonio Palumbo Piccionello; Gabriella Macaluso; Nicolò Vivona; Domenico Spinelli; Gianluca Giorgi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 3288 - 3291
• a: 13.251 ± 0.001 Å
• b: 17.85 ± 0.002 Å
• c: 7.369 ± 0.001 Å
• α: 90°
• β: 92.1 ± 0.01°
• γ: 90°
• Cell volume: 1741.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No