Information card for entry 2015524

Structure parameters

• Chemical name: (2S,4S,S~Fc~)-2-[(Diphenylthiophosphino)ferrocenyl]-4-methoxymethyl-1,3-dioxane
• Formula: C28 H29 Fe O3 P S
• Calculated formula: C28 H29 Fe O3 P S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19[C@@H]1O[C@@H](CCO1)COC)P(=S)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: (2<i>S</i>,4<i>S</i>,<i>S</i>~Fc~)-2-[2-(Diphenylthiophosphinoyl)ferrocenyl]-4-methoxymethyl-1,3-dioxane
• Authors of publication: Jean-Claude Daran; Eric Manoury; Lucie Routaboul; Frédéric Rivals
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m378 - m380
• a: 9.4886 ± 0.0012 Å
• b: 15.2217 ± 0.0017 Å
• c: 17.071 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2465.6 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes