Information card for entry 7223880

Structure parameters

• Common name: phthalonitrile
• Formula: C30 H26 N4 O2
• Calculated formula: C30 H26 N4 O2
• SMILES: C(#N)c1c(C#N)ccc(c1)Oc1cc(cc(c1Oc1cc(C#N)c(C#N)cc1)C(C)(C)C)C(C)(C)C
• 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: 10.2611 ± 0.001 Å
• b: 13.4117 ± 0.0012 Å
• c: 18.9648 ± 0.0017 Å
• α: 90°
• β: 101.601 ± 0.006°
• γ: 90°
• Cell volume: 2556.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No