Information card for entry 7223879

Structure parameters

• Common name: phthalonitrile
• Formula: C22 H10 N4 O2
• Calculated formula: C22 H10 N4 O2
• SMILES: C(#N)c1c(C#N)ccc(c1)Oc1cccc(c1)Oc1ccc(C#N)c(C#N)c1
• Title of publication: A library of dimeric and trimeric phthalonitriles linked by a single aromatic ring: comparative structural and DFT investigations
• Authors of publication: Köç, Muzaffer; Zorlu, Yunus; İşci, Ümit; Berber, Savaş; Ahsen, Vefa; Dumoulin, Fabienne
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1416
• a: 8.0768 ± 0.0005 Å
• b: 8.5809 ± 0.0005 Å
• c: 13.4764 ± 0.0008 Å
• α: 74.672 ± 0.003°
• β: 88.214 ± 0.003°
• γ: 77.262 ± 0.003°
• Cell volume: 878.24 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No