Information card for entry 4313123

Structure parameters

• Formula: C36 H30 Mo N2 O P2 S2
• Calculated formula: C36 H30 Mo N2 O P2 S2
• SMILES: [Mo]123(Sc4[n]2cccc4)(Sc2[n]3cccc2)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Syntheses, Reactivity, and Crystal Structures of Molybdenum Complexes with Pyridine-2-thionate (pyS)-Containing Ligands: Crystal Structures of [Mo(η3-C3H5)(CO)2]2(μ-η1,η2-pyS)2, exo-[Mo(η3-C3H5)(CO)(η2-pyS)(η2-dppe)], [Mo(CO)3(η1-SC5H4NH)(η2-dppm)], and [Mo(CO)(η2-pyS)2(η2-dppm)]
• Authors of publication: Kuang-Hway Yih; Gene-Hsiang Lee; Yu Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1092 - 1100
• a: 9.166 ± 0.0002 Å
• b: 12.0854 ± 0.0003 Å
• c: 15.9478 ± 0.0004 Å
• α: 78.4811 ± 0.001°
• β: 80.3894 ± 0.001°
• γ: 68.7089 ± 0.0011°
• Cell volume: 1604.23 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No