Information card for entry 4068625

Structure parameters

• Chemical name: 1,3-diethyl-5-((2E,4E)-5-ruthenocenylpenta-2,4-dienylidene)-2-thiobarbituric acid
• Formula: C23 H24 N2 O2 Ru S
• Calculated formula: C23 H24 N2 O2 Ru S
• SMILES: [Ru]12345678([c]9(/C=C/C=C/C=C/%10C(=O)N(C(=S)N(C%10=O)CC)CC)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 9.2218 ± 0.001 Å
• b: 10.2988 ± 0.0011 Å
• c: 11.7624 ± 0.0013 Å
• α: 91.517 ± 0.002°
• β: 96.695 ± 0.002°
• γ: 110.652 ± 0.002°
• Cell volume: 1035.5 ± 0.2 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: 0.0448
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0833
• 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: No
• Has Fobs: No