Information card for entry 4313125

Structure parameters

• Formula: C35 H33 Mo N O P2 S
• Calculated formula: C35 H33 Mo N O P2 S
• SMILES: [Mo]1234(Sc5[n]2cccc5)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C[CH]3=[CH2]4
• 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: 17.8309 ± 0.001 Å
• b: 17.3324 ± 0.001 Å
• c: 20.3716 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6295.9 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No