Information card for entry 7101021

Structure parameters

• Formula: C16 H11 N5
• Calculated formula: C16 H11 N5
• SMILES: c1(ccc(cc1)N(C)C)C(=C(C#N)C#N)C=C(C#N)C#N
• Title of publication: A new class of organic donor-acceptor molecules with large third-order optical nonlinearities
• Authors of publication: Francois Diederich; Ivan Biaggio; Corinne Boudon; Jean-Paul Gisselbrecht; Maurice Gross; J.H. Lim; Joshua C. May; Tsuyoshi Michinobu; Paul Seiler
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 10.7459 ± 0.0002 Å
• b: 11.0754 ± 0.0003 Å
• c: 15.1601 ± 0.0005 Å
• α: 70.935 ± 0.001°
• β: 71.461 ± 0.001°
• γ: 61.437 ± 0.002°
• Cell volume: 1469.05 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No