Information card for entry 1540572

Structure parameters

• Common name: DTABN
• Chemical name: 4-(di-tert-butylamino)benzonitrile
• Formula: C15 H22 N2
• Calculated formula: C15 H22 N2
• SMILES: N(C(C)(C)C)(c1ccc(C#N)cc1)C(C)(C)C
• 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: 8.4033 ± 0.0017 Å
• b: 8.2068 ± 0.0016 Å
• c: 10.092 ± 0.002 Å
• α: 90°
• β: 92.33 ± 0.03°
• γ: 90°
• Cell volume: 695.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No