Information card for entry 1504376

Structure parameters

• Formula: C25 H9 Cl3 N3
• Calculated formula: C25 H9 Cl3 N3
• SMILES: C(#N)[C-](C#N)c1ccc(cc1)c1cc[n+](cc1)CC(CCCCC)CCC.C(Cl)(Cl)Cl
• Title of publication: Twisted π-Electron System Electrooptic Chromophores. Structural and Electronic Consequences of Relaxing Twist-Inducing Nonbonded Repulsions
• Authors of publication: Wang, Yiliang; Frattarelli, David L.; Facchetti, Antonio; Cariati, Elena; Tordin, Elisa; Ugo, Renato; Zuccaccia, Cristiano; Macchioni, Alceo; Wegener, Staci L.; Stern, Charlotte L.; Ratner, Mark A.; Marks, Tobin J.
• Journal of publication: Journal of Physical Chemistry C
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 21
• Pages of publication: 8005
• a: 10.926 ± 0.003 Å
• b: 11.233 ± 0.003 Å
• c: 12.501 ± 0.005 Å
• α: 90.239 ± 0.007°
• β: 114.539 ± 0.004°
• γ: 110.869 ± 0.005°
• Cell volume: 1283.1 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1994
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2485
• Weighted residual factors for all reflections included in the refinement: 0.3078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No