Information card for entry 7100477

Structure parameters

• Common name: 4-Iodo-4'-nitrodiphenyl ether
• Formula: C12 H8 I N O3
• Calculated formula: C12 H8 I N O3
• SMILES: Ic1ccc(Oc2ccc(N(=O)=O)cc2)cc1
• 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: 9.547 ± 0.014 Å
• b: 28.28 ± 0.04 Å
• c: 10.08 ± 0.014 Å
• α: 90°
• β: 117.06 ± 0.02°
• γ: 90°
• Cell volume: 2424 ± 6 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No