Information card for entry 7040552

Structure parameters

• Formula: C14 H9 Fe N O2 S2
• Calculated formula: C14 H9 Fe N O2 S2
• SMILES: [Fe]1234(SC5Sc6c(N=5)cccc6)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O]
• 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: 54.393 ± 0.003 Å
• b: 8.1444 ± 0.0004 Å
• c: 9.4966 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4207 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No