Information card for entry 4020459

Structure parameters

• Formula: C9 H7 Br2 N O2
• Calculated formula: C9 H7 Br2 N O2
• SMILES: Brc1c(OC)c(Br)c(O)c(c1)CC#N
• Authors of publication: J. Jonathan Harburn; Nigam P. Rath; Christopher D. Spilling
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 6398 - 6403
• a: 16.8495 ± 0.001 Å
• b: 4.0353 ± 0.0003 Å
• c: 14.816 ± 0.0009 Å
• α: 90°
• β: 94.338 ± 0.007°
• γ: 90°
• Cell volume: 1004.5 ± 0.11 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No