Information card for entry 4077806

Structure parameters

• Chemical name: 1,1,1-tricarbonyl-1-[2,6-(dimethylphenyl)isocyanide]-2-[2,6-(dimethylphenyl) imino]-3-(p-chlorobenzyl)-4-[2,6-(dimethylphenyl)]-4-azamangancylobut-3-ene
• Formula: C37 H33 Cl Mn N3 O3
• Calculated formula: C37 H33 Cl Mn N3 O3
• SMILES: [Mn]1([N](=C(C1=Nc1c(cccc1C)C)Cc1ccc(Cl)cc1)c1c(cccc1C)C)(C#[O])(C#[O])(C#[O])C#[N]c1c(cccc1C)C
• Title of publication: CNR and CO Insertion Reactions of 2,6-Xylyl Isocyanide withp-Chlorobenzylpentacarbonylmanganese
• Authors of publication: Becker, Thomas M.; Alexander, John J.; Krause Bauer, Jeanette A.; Nauss, Jeffrey L.; Wireko, Fred C.
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 5594
• a: 18.239 ± 0.006 Å
• b: 15.971 ± 0.005 Å
• c: 23.062 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6718 ± 4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2871
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No