Information card for entry 2003353

Structure parameters

• Common name: Z-β-(1-diethylmethylimmonium)-α-cyano-4-styryldicyanomethanide
• Formula: C17 H16 N4
• Calculated formula: C17 H16 N4
• SMILES: N#CC(C#N)=C1C=CC(C=C1)=C(C#N)/C=C/N(CC)CC
• Title of publication: (<i>Z</i>)-{4-[1-Cyano-3-(diethyliminio)-1-propenyl]phenyl}dicyanomethanide, a Novel `Blue Window' Zwitterionic Molecule for Non-Linear Optics
• Authors of publication: Cole, J. C.; Howard, J. A. K.; Cross, G. H.; Szablewski, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 715 - 718
• a: 7.221 ± 0.002 Å
• b: 7.262 ± 0.001 Å
• c: 14.67 ± 0.002 Å
• α: 76.97 ± 0.01°
• β: 82.28 ± 0.01°
• γ: 79.4 ± 0.01°
• Cell volume: 733.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.0729
• Goodness-of-fit parameter for all reflections: 1.181
• Goodness-of-fit parameter for significantly intense reflections: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No