Information card for entry 1501755

Structure parameters

• Formula: C10 H9 N3
• Calculated formula: C10 H9 N3
• SMILES: N(c1c(cc(cc1)C#N)C#N)(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: 8.0083 ± 0.001 Å
• b: 8.1614 ± 0.0008 Å
• c: 8.1965 ± 0.0011 Å
• α: 85.25 ± 0.007°
• β: 62.613 ± 0.005°
• γ: 74.373 ± 0.007°
• Cell volume: 457.56 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No