Information card for entry 1501751

Structure parameters

• Formula: C11 H9 N3
• Calculated formula: C11 H9 N3
• SMILES: c1(N2CCC2)c(C#N)cc(C#N)cc1
• Title of publication: Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline.
• Authors of publication: Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 40
• Pages of publication: 10823 - 10845
• a: 7.947 ± 0.002 Å
• b: 8.13 ± 0.002 Å
• c: 8.153 ± 0.002 Å
• α: 85.9 ± 0.03°
• β: 76.26 ± 0.03°
• γ: 64.85 ± 0.03°
• Cell volume: 462.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections: 0.1184
• Weighted residual factors for significantly intense reflections: 0.1148
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No