Information card for entry 2228714

Structure parameters

• Chemical name: 2-[3-((<i>Z</i>)-2-{4-[Bis(2-chloroethyl)amino]phenyl}ethenyl)-5,5- dimethylcyclohex-2-en-1-ylidene]propanedinitrile
• Formula: C23 H25 Cl2 N3
• Calculated formula: C23 H25 Cl2 N3
• SMILES: ClCCN(c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)cc1)CCCl
• Title of publication: 2-[3-((<i>Z</i>)-2-{4-[Bis(2-chloroethyl)amino]phenyl}ethenyl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
• Authors of publication: Liu, Li; Shao, Ying; Shi, Jie-Ping; Hu, Hong-Wen; Lu, Guo-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o124
• a: 9.106 ± 0.007 Å
• b: 10.819 ± 0.009 Å
• c: 13.325 ± 0.004 Å
• α: 70.052 ± 0.006°
• β: 70.02 ± 0.01°
• γ: 65.11 ± 0.01°
• Cell volume: 1088.7 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes