Information card for entry 1540571

Structure parameters

• Formula: C11 H14 N2
• Calculated formula: C11 H14 N2
• Title of publication: Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT.
• Authors of publication: Druzhinin, Sergey I.; Galievsky, Victor A.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Dubbaka, Srinivas R.; Knochel, Paul; Mayer, Peter; Grosse, Christian; Stalke, Dietmar; Zachariasse, Klaas A.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 49
• Pages of publication: 11820 - 11836
• a: 8.917 ± 0.0004 Å
• b: 7.6126 ± 0.0003 Å
• c: 15.0884 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1024.22 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No