Information card for entry 8101321

Structure parameters

• Formula: C6 H4 N2 O6
• Calculated formula: C6 H4 N2 O6
• SMILES: c1c(c(cc(c1N(=O)=O)O)O)N(=O)=O
• Title of publication: Crystal structure of 4,6-dinitroresorcinol, C~6~H~4~N~2~O~6~
• Authors of publication: Kolev, Tsonko; Berkei, Michael; Hirsch, Claudia; Preut, Hans; Bleckmann, Paul; Radomirska, Valentina
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2000
• Journal volume: 215
• Journal issue: 4
• Pages of publication: 483 - 484
• a: 11.709 ± 0.002 Å
• b: 5.03 ± 0.001 Å
• c: 12.587 ± 0.003 Å
• α: 90°
• β: 91.27 ± 0.03°
• γ: 90°
• Cell volume: 741.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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