Information card for entry 4080594

Structure parameters

• Formula: C29 H28 Fe N P S
• Calculated formula: C29 H28 Fe N P S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19c1sc(P(c2ccccc2)c2ccccc2)cc1)CN(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: 1,2-Disubstituted Aryl-Based Ferrocenyl Phosphines
• Authors of publication: Madalska, Martyna; Lönnecke, Peter; Hey-Hawkins, Evamarie
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 2019
• a: 15.3927 ± 0.0002 Å
• b: 12.8996 ± 0.0002 Å
• c: 12.8858 ± 0.0002 Å
• α: 90°
• β: 102.034 ± 0.002°
• γ: 90°
• Cell volume: 2502.37 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No