Information card for entry 7222453

Structure parameters

• Common name: 2-(4-((E)-2-(5-((E)-2,4-bis(dibutylamino)styryl)thiophen-2-yl)vinyl)-3-cyano-5,5-dimethylfuran-2(5H)-ylidene)malononitrile
• Chemical name: C3
• Formula: C40 H51 N5 O S
• Calculated formula: C40 H51 N5 O S
• Title of publication: Nonlinear optical chromophores based on Dewar's rules: enhancement of electro-optic activity by introducing heteroatoms into the donor or bridge.
• Authors of publication: Xu, Huajun; Yang, Dan; Liu, Fenggang; Fu, Mingkai; Bo, Shuhui; Liu, Xinhou; Cao, Yuan
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 44
• Pages of publication: 29679 - 29688
• a: 10.387 ± 0.002 Å
• b: 10.78 ± 0.002 Å
• c: 17.168 ± 0.004 Å
• α: 90.321 ± 0.004°
• β: 95.987 ± 0.004°
• γ: 93.823 ± 0.004°
• Cell volume: 1907.4 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No