Information card for entry 1501754

Structure parameters

• Formula: C12 H13 N3
• Calculated formula: C12 H13 N3
• SMILES: N(c1c(cc(cc1)C#N)C#N)(C)C(C)C
• 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: 8.9832 ± 0.0004 Å
• b: 12.6212 ± 0.0006 Å
• c: 9.6863 ± 0.0004 Å
• α: 90°
• β: 92.414 ± 0.004°
• γ: 90°
• Cell volume: 1097.25 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No