Information card for entry 2206890

Structure parameters

• Common name: 4-Phthalimidomethyl Phthalonitrile
• Chemical name: 4-[4-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]phthalonitrile
• Formula: C17 H9 N3 O2
• Calculated formula: C17 H9 N3 O2
• SMILES: O=C1N(Cc2cc(c(cc2)C#N)C#N)C(=O)c2c1cccc2
• Title of publication: 4-[(1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)methyl]phthalonitrile
• Authors of publication: Xiu-Zhi Xu; Mei-Jin Lin; Jun-Dong Wang; Nai-Sheng Chen; Jin-Ling Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3145 - o3146
• a: 4.9331 ± 0.0003 Å
• b: 26.249 ± 0.0013 Å
• c: 10.4901 ± 0.0006 Å
• α: 90°
• β: 93.093 ± 0.0013°
• γ: 90°
• Cell volume: 1356.37 ± 0.13 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
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes