Information card for entry 7100486

Structure parameters

• Common name: 4,4'-Dinitrodiphenyl ether
• Formula: C12 H8 N2 O5
• Calculated formula: C12 H8 N2 O5
• SMILES: c1(ccc(cc1)Oc1ccc(cc1)N(=O)=O)N(=O)=O
• Title of publication: Correlation between molecular dipole moment and centrosymmetry in some crystalline diphenyl ethers.
• Authors of publication: Archan Dey; Gautam R. Desiraju
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 12.4081 ± 0.0017 Å
• b: 9.2706 ± 0.0017 Å
• c: 9.8031 ± 0.0013 Å
• α: 90°
• β: 94.614 ± 0.002°
• γ: 90°
• Cell volume: 1124 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No