Information card for entry 8106732

Structure parameters

• Formula: C29 H28 O5 P Re
• Calculated formula: C29 H28 O5 P Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([O]=C(C)C=C(C)O1)[P](c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Crystal structure of fac-(acetylacetonato-κ 2 O,O′)tricarbonyl(tri(p-tolyl)phosphine-κP)rhenium(I), C29H28O5PRe
• Authors of publication: Manicum, Amanda-Lee; Schutte-Smith, Marietjie; Visser, Hendrik G.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 951 - 955
• a: 12.733 ± 0.005 Å
• b: 18.668 ± 0.005 Å
• c: 24.779 ± 0.005 Å
• α: 101.442 ± 0.005°
• β: 100.844 ± 0.005°
• γ: 104.24 ± 0.005°
• Cell volume: 5419 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No