Information card for entry 7100493

Structure parameters

• Common name: 4-Nitrodiphenyl ether
• Formula: C12 H9 N O3
• Calculated formula: C12 H9 N O3
• SMILES: O(c1ccc(N(=O)=O)cc1)c1ccccc1
• 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: 6.7833 ± 0.0014 Å
• b: 8.9802 ± 0.0018 Å
• c: 17.306 ± 0.004 Å
• α: 87.76 ± 0.03°
• β: 88.25 ± 0.03°
• γ: 88.88 ± 0.03°
• Cell volume: 1052.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No