Information card for entry 4064401

Structure parameters

• Formula: C23 H21 I Mn O2 P
• Calculated formula: C23 H21 I Mn O2 P
• SMILES: C(#[O])[Mn]1234(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)[P](=C(c1ccccc1)I)c1c(cc(cc1C)C)C
• 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: 7.6076 ± 0.0006 Å
• b: 19.8671 ± 0.0016 Å
• c: 14.6109 ± 0.0011 Å
• α: 90°
• β: 99.522 ± 0.004°
• γ: 90°
• Cell volume: 2177.9 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No