Information card for entry 1504406

Structure parameters

• Formula: C11 H8 N2
• Calculated formula: C11 H8 N2
• SMILES: n1(c2ccc(cc2)C#N)cccc1
• Title of publication: Intramolecular charge transfer with the planarized 4-cyanofluorazene and its flexible counterpart 4-cyano-N-phenylpyrrole. Picosecond fluorescence decays and femtosecond excited-state absorption.
• Authors of publication: Druzhinin, Sergey I.; Kovalenko, Sergey A.; Senyushkina, Tamara A.; Demeter, Attila; Machinek, Reinhard; Noltemeyer, Mathias; Zachariasse, Klaas A.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 36
• Pages of publication: 8238 - 8253
• a: 12.839 ± 0.003 Å
• b: 11.055 ± 0.002 Å
• c: 12.213 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1733.5 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections: 0.1341
• Weighted residual factors for significantly intense reflections: 0.1302
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No