Information card for entry 7040553

Structure parameters

• Formula: C12 H9 Fe N O2 S
• Calculated formula: C12 H9 Fe N O2 S
• SMILES: [Fe]1234(Sc5ncccc5)(C#[O])(C#[O])[cH]5[cH]2[cH]1[cH]3[cH]45
• 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: 7.3073 ± 0.001 Å
• b: 7.4344 ± 0.0012 Å
• c: 11.3494 ± 0.0017 Å
• α: 96.919 ± 0.005°
• β: 98.64 ± 0.005°
• γ: 100.293 ± 0.005°
• Cell volume: 592.84 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0771
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.2165
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.283
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No