Information card for entry 4068623

Structure parameters

• Chemical name: 1,3-diethyl-5-((2E,4E)-5-ferrocenylpenta-2,4-dienylidene)-2-thiobarbituric acid
• Formula: C23 H24 Fe N2 O2 S
• Calculated formula: C23 H24 Fe N2 O2 S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/C=C/C=C\1C(=O)N(C(=S)N(C1=O)CC)CC)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Dipolar Second-Order Nonlinear Optical Chromophores Containing Ferrocene, Octamethylferrocene, and Ruthenocene Donors and Strong π-Acceptors: Crystal Structures and Comparison of π-Donor Strengths.
• Authors of publication: Kinnibrugh, Tiffany L.; Salman, Seyhan; Getmanenko, Yulia A.; Coropceanu, Veaceslav; Porter, 3rd, William W; Timofeeva, Tatiana V.; Matzger, Adam J.; Brédas, Jean-Luc; Marder, Seth R.; Barlow, Stephen
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1350 - 1357
• a: 7.845 ± 0.002 Å
• b: 10.258 ± 0.003 Å
• c: 14.989 ± 0.004 Å
• α: 74.724 ± 0.005°
• β: 85.733 ± 0.005°
• γ: 77.22 ± 0.005°
• Cell volume: 1134.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No