Information card for entry 4320414

Structure parameters

• Formula: C34 H44 Cl4 Mo P
• Calculated formula: C34 H44 Cl4 Mo P
• SMILES: [Mo]1234([P]5(C6=C(C(=C([C@@]6([C@@]6(C5=C(C(=C6C)C)C)C)C)C)C)C)c5ccccc5)(Cl)(Cl)(Cl)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[Mo]1234([P]5(C6=C(C(=C([C@]6([C@]6(C5=C(C(=C6C)C)C)C)C)C)C)C)c5ccccc5)(Cl)(Cl)(Cl)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Synthesis and Structural Characterization of PhP[(C5Me4)2], a Monodentate Chiral Phosphine Derived from Intramolecular C-C Coupling of Tetramethylcyclopentadienyl Groups: An Evaluation of Steric and Electronic Properties
• Authors of publication: Jun Ho Shin; Brian M. Bridgewater; David G. Churchill; Gerard Parkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5626 - 5635
• a: 12.236 ± 0.012 Å
• b: 14.601 ± 0.015 Å
• c: 16.572 ± 0.016 Å
• α: 90°
• β: 99.93 ± 0.02°
• γ: 90°
• Cell volume: 2916 ± 5 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1916
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No