Information card for entry 4064399

Structure parameters

• Formula: C26 H38 Mn N2 O2 P
• Calculated formula: C26 H38 Mn N2 O2 P
• SMILES: C(#[O])[Mn]123456(C(=O)C1(c1ccccc1)[P]6(N(C(C)C)C(C)C)N(C(C)C)C(C)C)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 8.2211 ± 0.0003 Å
• b: 18.6977 ± 0.0006 Å
• c: 16.4725 ± 0.0005 Å
• α: 90°
• β: 99.792 ± 0.003°
• γ: 90°
• Cell volume: 2495.19 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No