Information card for entry 2015328

Structure parameters

• Chemical name: (2S,4S,SFc)-4-(methoxymethyl)-2-[(2-dibenzo-1-thio-1H-1λ^5^- phosphol-1-yl)ferrocenyl]-1,3-dioxane
• Formula: C28 H27 Fe O3 P S
• Calculated formula: C28 H27 Fe O3 P S
• SMILES: [Fe]12345678([c]9(P%10(=S)c%11c(c%12c%10cccc%12)cccc%11)[c]1([cH]2[cH]3[cH]49)[C@H]1OCC[C@H](O1)COC)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Three new enantiomerically pure ferrocenylphosphole compounds
• Authors of publication: José Guadalupe Lopez Cortes; Sandrine Vincendeau; Jean-Claude Daran; Eric Manoury; Maryse Gouygou
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m188 - m191
• a: 7.4885 ± 0.0007 Å
• b: 9.5175 ± 0.0008 Å
• c: 16.8193 ± 0.0013 Å
• α: 90°
• β: 91.067 ± 0.007°
• γ: 90°
• Cell volume: 1198.53 ± 0.18 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes