Information card for entry 7027522

Structure parameters

• Formula: C49 H38 Mn N3 O3 P2 S2
• Calculated formula: C49 H38 Mn N3 O3 P2 S2
• SMILES: [Mn]1(Sc2[n]1cccc2)(Sc1ncccc1)(C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A five-coordinate, sixteen-electron manganese(I) complex [Mn(CO)3(S,S‒C6H4)]− stabilized by S,S π-donation from chelating [S,S‒C6H4]2−
• Authors of publication: Lee, Chien-Ming; Lin, Ging-Yi; Hsieh, Chung-Hung; Hu, Ching-Han; Lee, Gene-Hsiang; Peng, Shie-Ming; Liaw, Wen-Feng
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 14
• Pages of publication: 2393
• a: 14.7936 ± 0.0002 Å
• b: 10.2732 ± 0.0002 Å
• c: 29.6377 ± 0.0002 Å
• α: 90°
• β: 92.567 ± 0.001°
• γ: 90°
• Cell volume: 4499.75 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.0985
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.1128
• Weighted residual factors for significantly intense reflections: 0.095
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No