Information card for entry 2239607

Structure parameters

• Chemical name: 5-Cyano-1,3-phenylene diacetate
• Formula: C11 H9 N O4
• Calculated formula: C11 H9 N O4
• SMILES: N#Cc1cc(OC(=O)C)cc(c1)OC(=O)C
• Title of publication: 5-Cyano-1,3-phenylene diacetate
• Authors of publication: Abbassi, Bahar; Brumfield, Michela; Jones, Lloyd M.; Nesterov, Vladimir N.; Carr, Andrew J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o712
• a: 6.2293 ± 0.0005 Å
• b: 21.1153 ± 0.0017 Å
• c: 8.5989 ± 0.0007 Å
• α: 90°
• β: 109.171 ± 0.001°
• γ: 90°
• Cell volume: 1068.32 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes