Information card for entry 4085660

Structure parameters

• Formula: C36 H29 Br F3 O3 Re S3
• Calculated formula: C36 H29 Br F3 O3 Re S3
• Title of publication: Spontaneous Formation of an η4-Ethylene Bis(carbene) Ligand by Alkyne Coupling at Rhenium(III)
• Authors of publication: Kleinschmidt, Steffen; Schallenberg, David; Helmdach, Kai; Hinz, Alexander; Villinger, Alexander; Seidel, Wolfram W.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 1091
• a: 8.251 ± 0.0004 Å
• b: 20.2395 ± 0.001 Å
• c: 10.1301 ± 0.0005 Å
• α: 90°
• β: 91.234 ± 0.003°
• γ: 90°
• Cell volume: 1691.3 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No