Information card for entry 2234256

Structure parameters

• Chemical name: <i>rac</i>-{[2-(Diphenylthiophosphoryl)ferrocenyl]methyl}dimethylammonium diphenyldithiophosphinate
• Formula: C37 H37 Fe N P2 S3
• Calculated formula: C37 H37 Fe N P2 S3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19C[NH+](C)C)P(=S)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81.P(=S)([S-])(c1ccccc1)c1ccccc1
• Title of publication: <i>rac</i>-{[2-(Diphenylthiophosphoryl)ferrocenyl]methyl}dimethylammonium diphenyldithiophosphinate
• Authors of publication: Mouas, Nardjes; Merazig, Hocine; Daran, Jean-Claude; Manoury, Eric
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: m381 - m382
• a: 14.78 ± 0.0003 Å
• b: 18.377 ± 0.0003 Å
• c: 13.6318 ± 0.0003 Å
• α: 90°
• β: 112.557 ± 0.002°
• γ: 90°
• Cell volume: 3419.31 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes