Information card for entry 4505643

Structure parameters

• Formula: C11 H8 N2 O2
• Calculated formula: C11 H8 N2 O2
• SMILES: Oc1c(OC)cc(cc1)C=C(C#N)C#N
• Title of publication: Cocrystal of 1,1-Dicyano-2-(4-hydroxyphenyl)-ethene withl-Proline and Induced Conformational Polymorphism of 1,1-Dicyano-2-(4-hydroxy- 3-methoxyphenyl)-ethene
• Authors of publication: Timofeeva, Tatiana V.; Kuhn, Genevieve H.; Nesterov, Volodymyr V.; Nesterov, Vladimir N.; Frazier, Donald O.; Penn, Benjamin G.; Antipin, Mikhail Yu.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 383
• a: 4.836 ± 0.001 Å
• b: 13.042 ± 0.003 Å
• c: 32.438 ± 0.007 Å
• α: 90°
• β: 92.94 ± 0.03°
• γ: 90°
• Cell volume: 2043.2 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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
• Residual factor for all reflections: 0.3034
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No