Information card for entry 4347103

Structure parameters

• Formula: C28 H20 Fe O4 P2 S
• Calculated formula: C28 H20 Fe O4 P2 S
• SMILES: c1(ccccc1)[P](c1ccccc1)(P(c1ccccc1)(c1ccccc1)=S)[Fe](C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Condensation Reactions of Chlorophosphanes with Chalcogenides.
• Authors of publication: Yogendra, Sivathmeehan; Chitnis, Saurabh S.; Hennersdorf, Felix; Bodensteiner, Michael; Fischer, Roland; Burford, Neil; Weigand, Jan J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1854 - 1860
• a: 10.5488 ± 0.0002 Å
• b: 16.6943 ± 0.0003 Å
• c: 14.8681 ± 0.0003 Å
• α: 90°
• β: 96.759 ± 0.001°
• γ: 90°
• Cell volume: 2600.15 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No