Information card for entry 4313122

Structure parameters

• Formula: C33 H27 Mo N O3 P2 S
• Calculated formula: C33 H27 Mo N O3 P2 S
• SMILES: [Mo]1([S]=c2[nH]cccc2)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])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: 18.681 ± 0.004 Å
• b: 12.062 ± 0.002 Å
• c: 27.456 ± 0.006 Å
• α: 90°
• β: 96.31 ± 0.03°
• γ: 90°
• Cell volume: 6149 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.0777
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No