Information card for entry 7100491

Structure parameters

• Common name: 4-(4-Methylphenoxy)benzonitrile
• Formula: C14 H11 N O
• Calculated formula: C14 H11 N O
• SMILES: c1cc(ccc1Oc1ccc(cc1)C)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: 12.5167 ± 0.0019 Å
• b: 6.7036 ± 0.001 Å
• c: 13.68 ± 0.002 Å
• α: 90°
• β: 92.477 ± 0.002°
• γ: 90°
• Cell volume: 1146.8 ± 0.3 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