Information card for entry 7100428

Structure parameters

• Common name: 6-Chloro-2,4-dinitroanilene
• Formula: C6 H4 Cl N3 O4
• Calculated formula: C6 H4 Cl N3 O4
• SMILES: c1(c(cc(cc1Cl)N(=O)=O)N(=O)=O)N
• Title of publication: Sorting of polymorphs based on mechanical properties. Trimorphs of 6-chloro-2,4-dinitroaniline
• Authors of publication: C. Malla Reddy; Srinivas Basavoju; Gautam.Desiraju R
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 8.1619 ± 0.0018 Å
• b: 3.6646 ± 0.0008 Å
• c: 13.278 ± 0.003 Å
• α: 90°
• β: 91.31 ± 0.003°
• γ: 90°
• Cell volume: 397.04 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No