Information card for entry 4071242

Structure parameters

• Formula: C27 H36 Ni O5 P2
• Calculated formula: C27 H36 Ni O5 P2
• SMILES: [Ni]1([P](Oc2ccccc2C(=O)c2ccccc2O[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Cleavage of Unstrained C(sp2)—C(sp2) Single Bonds with Ni0Complexes Using Chelating Assistance
• Authors of publication: Ruhland, Klaus; Obenhuber, Andreas; Hoffmann, Stephan D.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3482
• a: 14.9964 ± 0.0001 Å
• b: 9.3798 ± 0.0001 Å
• c: 19.6238 ± 0.0002 Å
• α: 90°
• β: 102.52 ± 0.001°
• γ: 90°
• Cell volume: 2694.71 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No