Information card for entry 4060043

Structure parameters

• Formula: C22 H19 Mo3 N O2 S2
• Calculated formula: C22 H19 Mo3 N O2 S2
• SMILES: [Mo]1234([S]5[Mo]6789%10%11([Mo]5%12%13%14%15(S6)([cH]5[cH]%15[cH]%12[cH]%13[cH]5%14)c5[n]7cccc5)[cH]5[cH]8[cH]9[cH]%11[cH]5%10)(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Investigations of Pyridine-2-thiol as a Ligand: Synthesis and X-ray Structures of the Mixed Mo-Mn Dinuclear Complex CpMoMn(CO)3(μ-CO)(μ-η2-pyS)(μ-η1-pyS), the Electron-Deficient Trimolybdenum Cluster Cp3Mo3(μ-CO)2(μ-S)(μ3-S)(μ-η2-NC5H4), and the Mononuclear CpMo(CO)2(μ-η2-pyS)
• Authors of publication: Noorjahan Begum; Shariff E. Kabir; G. M. Golzar Hossain; A. F. M. Mahfuzur Rahman; Edward Rosenberg
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Pages of publication: 266 - 271
• a: 13.223 ± 0.0005 Å
• b: 16.7951 ± 0.0005 Å
• c: 9.5772 ± 0.0003 Å
• α: 90°
• β: 95.2087 ± 0.0011°
• γ: 90°
• Cell volume: 2118.14 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No