Information card for entry 7103409

Structure parameters

• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: O1C(O[C@H]2[C@@H]1[C@@H]1C(=C([C@H]2C=C1)C#N)C#N)(C)C
• Title of publication: Soluble precursors of 2,3-naphthalocyanine and phthalocyanine for use in thin film transistors.
• Authors of publication: Hirao, Atsuko; Akiyama, Taiji; Okujima, Tetsuo; Yamada, Hiroko; Uno, Hidemitsu; Sakai, Yoshimasa; Aramaki, Shinji; Ono, Noboru
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 39
• Pages of publication: 4714 - 4716
• a: 6.7368 ± 0.0014 Å
• b: 9.5154 ± 0.0015 Å
• c: 10.495 ± 0.0015 Å
• α: 114.705 ± 0.017°
• β: 95.44 ± 0.02°
• γ: 102.56 ± 0.02°
• Cell volume: 583.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1284
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No