Information card for entry 2240964

Structure parameters

• Chemical name: (±)-1-({[4-(Allyloxy)phenyl]sulfanyl}methyl)-2-(diphenylthiophosphoryl)ferrocene
• Formula: C32 H29 Fe O P S2
• Calculated formula: C32 H29 Fe O P S2
• SMILES: [Fe]12345678([c]9(P(=S)(c%10ccccc%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)CSc1ccc(OCC=C)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Crystal structure of (±)-1-({[4-(allyloxy)phenyl]sulfanyl}methyl)-2-(diphenylthiophosphoryl)ferrocene
• Authors of publication: Michelot, Audric; Sarda, Stéphanie; Daran, Jean-Claude; Deydier, Eric; Manoury, Eric
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 972 - 975
• a: 7.8161 ± 0.0003 Å
• b: 8.3179 ± 0.0003 Å
• c: 21.6998 ± 0.0006 Å
• α: 97.773 ± 0.003°
• β: 99.672 ± 0.003°
• γ: 95.329 ± 0.003°
• Cell volume: 1368.26 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes