Information card for entry 4021188

Structure parameters

• Formula: C19 H16 N6 S
• Calculated formula: C19 H16 N6 S
• SMILES: s1c(ccc1N=Nc1ccc(N(CC)CC)cc1)C(=C(C#N)/C#N)/C#N
• 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: 9.1297 ± 0.0012 Å
• b: 14.984 ± 0.002 Å
• c: 13.598 ± 0.002 Å
• α: 90°
• β: 94.62 ± 0.02°
• γ: 90°
• Cell volume: 1854.2 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No