Information card for entry 7040551

Structure parameters

• Formula: C19 H19 Mo N O2 S2
• Calculated formula: C19 H19 Mo N O2 S2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Mo]12345(C#[O])(C#[O])[n]2c3ccccc3sc2S1)C)C)C)C
• Title of publication: Reactivity of cyclopentadienyl transition metal(ii) complexes with borate ligands: structural characterization of the toluene-activated molybdenum complex [Cp*Mo(CO)2(η(3)-CH2C6H5)].
• Authors of publication: Ramalakshmi, Rongala; Maheswari, K.; Sharmila, Dudekula; Paul, Anamika; Roisnel, Thierry; Halet, Jean-François; Ghosh, Sundargopal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 16317 - 16324
• a: 7.6144 ± 0.0003 Å
• b: 8.3214 ± 0.0004 Å
• c: 16.6856 ± 0.0007 Å
• α: 77.412 ± 0.002°
• β: 88.615 ± 0.002°
• γ: 66.58 ± 0.002°
• Cell volume: 944.52 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No