Information card for entry 4089551

Structure parameters

• Formula: C31 H29 Br Fe N O P
• Calculated formula: C31 H29 Br Fe N O P
• SMILES: Br[c]12[Fe]3456789([c]%10([cH]6[cH]5[cH]4[c]3%10c3cc(P(=O)(c4ccccc4)c4ccccc4)ccc3)CN(C)C)[cH]1[cH]7[cH]8[cH]29
• Title of publication: Synthesis of 1,1′,2-Trisubstituted Aryl-Based Ferrocenyl Phosphines as Precursors for Immobilized Ligands
• Authors of publication: Madalska, Martyna; Lönnecke, Peter; Ivanovski, Vladimir; Hey-Hawkins, Evamarie
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5852
• a: 8.5246 ± 0.0002 Å
• b: 10.8789 ± 0.0004 Å
• c: 15.6466 ± 0.0006 Å
• α: 73.74 ± 0.003°
• β: 88.534 ± 0.003°
• γ: 71.886 ± 0.003°
• Cell volume: 1320.95 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No