Information card for entry 7100483

Structure parameters

• Common name: 4-(4-Ethynylphenoxy)benzonitrile
• Formula: C15 H9 N O
• Calculated formula: C15 H9 N O
• SMILES: O(c1ccc(C#C)cc1)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: 15.5731 ± 0.0011 Å
• b: 21.7581 ± 0.0016 Å
• c: 18.1368 ± 0.0013 Å
• α: 90°
• β: 111.57 ± 0.001°
• γ: 90°
• Cell volume: 5715.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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