Information card for entry 4315594

Structure parameters

• Formula: C20 H19 B2 Cl2 F7 Fe2 N2 O5 S2
• Calculated formula: C20 H19 B2 Cl2 F7 Fe2 N2 O5 S2
• SMILES: [Fe]1234([H][Fe]53([S]1CCC[S]45)(C#[O])(C#[O])C#[O])(C#[O])[n]1cccc3c1c1[n]2cccc1cc3.[B](F)(F)(F)[OH2].[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Investigation on the Protonation of a Trisubstituted [Fe2(CO)3(PPh3)(κ2-phen)(μ-pdt)] Complex: Rotated versus Unrotated Intermediate Pathways
• Authors of publication: Pierre-Yves Orain; Jean-François Capon; Frédéric Gloaguen; François Y. Pétillon; Philippe Schollhammer; Jean Talarmin; Giuseppe Zampella; Luca De Gioia; Thierry Roisnel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5003 - 5008
• a: 11.3463 ± 0.0007 Å
• b: 11.4918 ± 0.0007 Å
• c: 12.4419 ± 0.0008 Å
• α: 88.214 ± 0.003°
• β: 64.19 ± 0.003°
• γ: 81.344 ± 0.003°
• Cell volume: 1442.75 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No