Information card for entry 7037058

Structure parameters

• Formula: C30 H22 O
• Calculated formula: C30 H22 O
• SMILES: O(C1c2ccccc2C=Cc2c1cccc2)C1c2ccccc2C=Cc2c1cccc2
• 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: 11.9596 ± 0.0004 Å
• b: 12.7252 ± 0.0005 Å
• c: 13.7959 ± 0.0004 Å
• α: 90°
• β: 90.003 ± 0.003°
• γ: 90°
• Cell volume: 2099.57 ± 0.12 ų
• Cell temperature: 100.19 ± 0.1 K
• Ambient diffraction temperature: 100.19 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No