Information card for entry 2227710

Structure parameters

• Chemical name: 1-(Diphenylphosphinothioyl)-2-[(4-methylphenyl)methoxymethyl]ferrocene
• Formula: C31 H29 Fe O P S
• Calculated formula: C31 H29 Fe O P S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19COCc1ccc(cc1)C)P(=S)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: 1-(Diphenylphosphinothioyl)-2-[(4-methylphenyl)methoxymethyl]ferrocene
• Authors of publication: Daran, Jean-Claude; Audin, Catherine; Deydier, Eric; Manoury, Eric; Poli, Rinaldo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1417 - m1418
• a: 9.0614 ± 0.0004 Å
• b: 14.9924 ± 0.0008 Å
• c: 19.118 ± 0.001 Å
• α: 78.192 ± 0.003°
• β: 88.526 ± 0.003°
• γ: 86.917 ± 0.003°
• Cell volume: 2538.3 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes