Information card for entry 2237006

Structure parameters

• Chemical name: <i>rac</i>-{[2-(Diphenylthiophosphanyl)ferrocenyl]methyl}trimethylammonium iodide chloroform monosolvate
• Formula: C27 H30 Cl3 Fe I N P S
• Calculated formula: C27 H30 Cl3 Fe I N P S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19C[N+](C)(C)C)P(=S)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[CH]81.C(Cl)(Cl)Cl.[I-]
• Title of publication: <i>rac</i>-{[2-(Diphenylthiophosphanyl)ferrocenyl]methyl}trimethylammonium iodide chloroform monosolvate
• Authors of publication: Karpous, Andrei; Voitenko, Zoia; Daran, Jean-Claude; Manoury, Eric
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1490 - m1491
• a: 17.4056 ± 0.0006 Å
• b: 12.1843 ± 0.0003 Å
• c: 14.9389 ± 0.0005 Å
• α: 90°
• β: 110.632 ± 0.004°
• γ: 90°
• Cell volume: 2964.97 ± 0.18 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• 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: 0.0302
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes