Information card for entry 4073909

Structure parameters

• Formula: C23 H17 Cl Mn N3 O8
• Calculated formula: C23 H17 Cl Mn N3 O8
• SMILES: [Mn]1([n]2ccccc2c2[n]1cccc2)(=C1N(C(=C)CO1)c1ccccc1)(C#[O])(C#[O])C#[O].[O-]Cl(=O)(=O)=O
• Title of publication: Synthesis of N-Heterocyclic Carbene Complexes of Manganese(I) by Coupling Isocyanide Ligands with Propargylamines and Propargylic Alcohols§
• Authors of publication: Ruiz, Javier; Perandones, Bernabé F.; García, Gabriel; Mosquera, Marta E. G.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 5687
• a: 13.223 ± 0.004 Å
• b: 14.573 ± 0.003 Å
• c: 24.6375 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4747.6 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No