Information card for entry 7154568

Structure parameters

• Formula: C15 H15 N S4 Ti
• Calculated formula: C15 H15 N S4 Ti
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ti]167892345([cH]2[cH]1[cH]6[cH]7[cH]82)SC1=C(S9)SC(=S)N1CC
• Title of publication: Efficient routes towards a series of 5,5'-bithiazolidinylidenes as π-electron acceptors.
• Authors of publication: Le Gal, Y.; Ameline, D.; Bellec, N.; Vacher, A.; Roisnel, T.; Dorcet, V.; Jeannin, O.; Lorcy, D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 31
• Pages of publication: 8479 - 8486
• a: 9.8293 ± 0.0005 Å
• b: 10.139 ± 0.0005 Å
• c: 15.9153 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1586.11 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No