Information card for entry 4021190

Structure parameters

• Formula: C14 H17 N3 S
• Calculated formula: C14 H17 N3 S
• SMILES: s1cccc1N=Nc1ccc(N(CC)CC)cc1
• Title of publication: Challenging the Auxiliary Donor Effect on Molecular Hyperpolarizability in Thiophene-Containing Nonlinear Chromophores: X-ray Crystallographic and Optical Measurements on Two New Isomeric Chromophores
• Authors of publication: Christopher R. Moylan; Brian J. McNelis; Lawrence C. Nathan; Michael A. Marques; Eric L. Hermstad; Benjamin A. Brichler
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 8239 - 8243
• a: 7.5253 ± 0.0007 Å
• b: 9.0591 ± 0.0013 Å
• c: 20.415 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1391.8 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No