Information card for entry 7100481

Structure parameters

• Common name: 4-(4-Iodophenoxy)benzonitrile
• Formula: C13 H8 I N O
• Calculated formula: C13 H8 I N O
• SMILES: Ic1ccc(cc1)Oc1ccc(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: 5.325 ± 0.004 Å
• b: 7.96 ± 0.005 Å
• c: 28.285 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1198.8 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No