Information card for entry 7014415

Structure parameters

• Formula: C22 H11 Fe2 N O5 S
• Calculated formula: C22 H11 Fe2 N O5 S
• SMILES: [Fe]123([Fe]45([S]1c1c([C]56C=CC=C(c7[n]2cccc7)[C]34=6)cccc1)(C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Carbon-sulfur bond cleavage reactions of dibenzothiophene derivatives mediated by iron and ruthenium carbonyls.
• Authors of publication: Hirotsu, Masakazu; Tsuboi, Chiaki; Nishioka, Takanori; Kinoshita, Isamu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 4
• Pages of publication: 785 - 787
• a: 8.9173 ± 0.0005 Å
• b: 28.4618 ± 0.0014 Å
• c: 16.4666 ± 0.001 Å
• α: 90°
• β: 107.409 ± 0.003°
• γ: 90°
• Cell volume: 3987.8 ± 0.4 ų
• Cell temperature: 193.1 K
• Ambient diffraction temperature: 193.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No