Information card for entry 4068478

Structure parameters

• Formula: C21 H20 Cl3 Mn N2 O7
• Calculated formula: C21 H20 Cl3 Mn N2 O7
• SMILES: [Mn]123([C]4([N+](=C([CH]3=[C]2([CH]1=4)C(=O)OC)NC)c1c(Cl)cccc1C)C(=O)OC)(C#[O])(C#[O])C#[O].C(Cl)Cl
• Title of publication: Acyclic Diamino Carbene Complexes of Manganese(I): Synthesis, Deprotonation, and Subsequent Multiple Insertion Reaction of Alkynes
• Authors of publication: Ruiz, Javier; Perandones, Bernabé F.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 830
• a: 12.376 ± 0.002 Å
• b: 11.822 ± 0.002 Å
• c: 16.339 ± 0.003 Å
• α: 90°
• β: 94.657 ± 0.003°
• γ: 90°
• Cell volume: 2382.7 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0878
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No