Information card for entry 2240901

Structure parameters

• Chemical name: 1,1'-Bis(diphenylthiophosphoryl)ferrocene
• Formula: C34 H28 Fe P2 S2
• Calculated formula: C34 H28 Fe P2 S2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)P(=S)(c1ccccc1)c1ccccc1)[c]1(P(=S)(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81
• Title of publication: A new monoclinic polymorph of 1,1'-bis(diphenylthiophosphoryl)ferrocene
• Authors of publication: Tan, Yee Seng; Yeo, Chien Ing; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 886 - 889
• a: 8.7451 ± 0.0003 Å
• b: 21.2453 ± 0.0006 Å
• c: 15.4537 ± 0.0005 Å
• α: 90°
• β: 95.631 ± 0.003°
• γ: 90°
• Cell volume: 2857.32 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0354
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes