Information card for entry 7100489

Structure parameters

• Common name: 4'-Cyano-4-nitrodiphenylether
• Formula: C13 H8 N2 O3
• Calculated formula: C13 H8 N2 O3
• SMILES: O(c1ccc(cc1)N(=O)=O)c1ccc(cc1)C#N
• 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: 13.374 ± 0.003 Å
• b: 7.2793 ± 0.0016 Å
• c: 11.782 ± 0.003 Å
• α: 90°
• β: 104.415 ± 0.002°
• γ: 90°
• Cell volume: 1110.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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