Information card for entry 7037059

Structure parameters

• Formula: C30 H22 S
• Calculated formula: C30 H22 S
• SMILES: S(C1c2c(C=Cc3c1cccc3)cccc2)C1c2c(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: 10.2096 ± 0.0004 Å
• b: 10.4182 ± 0.0003 Å
• c: 22.8395 ± 0.0007 Å
• α: 81.261 ± 0.002°
• β: 88.908 ± 0.003°
• γ: 66.905 ± 0.003°
• Cell volume: 2206.5 ± 0.14 ų
• Cell temperature: 106.06 ± 0.1 K
• Ambient diffraction temperature: 106.06 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No