Information card for entry 7037060

Structure parameters

• Formula: C30 H22 S2
• Calculated formula: C30 H22 S2
• SMILES: C1(c2c(C=Cc3c1cccc3)cccc2)SSC1c2c(C=Cc3c1cccc3)cccc2
• Title of publication: Diolefins with an ether/thioether functionality as ligands in the coordination sphere of Ni and Rh.
• Authors of publication: Lichtenberg, Crispin; Bloch, Jan; Gianetti, Thomas L.; Büttner, Torsten; Geier, Jens; Grützmacher, Hansjörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 20056 - 20066
• a: 21.697 ± 0.0018 Å
• b: 5.3193 ± 0.0004 Å
• c: 20.3682 ± 0.0017 Å
• α: 90°
• β: 111.22 ± 0.001°
• γ: 90°
• Cell volume: 2191.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No