Information card for entry 4064397

Structure parameters

• Formula: C18 H20 Mn O2 P
• Calculated formula: C18 H20 Mn O2 P
• SMILES: C(#[O])[Mn]1234(C#[O])(=C(C)Pc5c(cc(cc5C)C)C)[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: Synthesis of η1-α-Phosphinocarbene Complexes of Manganese and Mechanistic Insight into Their Base-Induced Transformations
• Authors of publication: Valyaev, Dmitry A.; Lugan, Noël; Lavigne, Guy; Ustynyuk, Nikolai A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2318
• a: 13.045 ± 0.004 Å
• b: 10.2333 ± 0.0017 Å
• c: 13.172 ± 0.004 Å
• α: 90°
• β: 103.52 ± 0.03°
• γ: 90°
• Cell volume: 1709.6 ± 0.8 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No