Information card for entry 4068624

Structure parameters

• Chemical name: 1,3-diethyl-5-((2E,4E)-5-(2,3,4,5,1',2',3',4'-octamethylferrocen-1-yl)penta-2,4-dienylidene)-2-thiobarbituric acid
• Formula: C31 H40 Fe N2 O2 S
• Calculated formula: C31 H40 Fe N2 O2 S
• SMILES: O=C1N(C(=S)N(CC)C(=O)C1=C/C=C/C=C/[c]12[Fe]3456789([c]1([c]3([c]9([c]25C)C)C)C)[c]1([c]4([c]6([c]8([cH]71)C)C)C)C)CC
• 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: 13.203 ± 0.004 Å
• b: 14.472 ± 0.004 Å
• c: 14.62 ± 0.004 Å
• α: 85.665 ± 0.007°
• β: 85.2 ± 0.007°
• γ: 82.663 ± 0.006°
• Cell volume: 2755 ± 1.4 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: 0.1139
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No