Information card for entry 4027358

Structure parameters

• Formula: C42 H36 Fe P2
• Calculated formula: C42 H36 Fe P2
• SMILES: [Fe]12345678([c]9([c]4([cH]3[cH]2[cH]19)[C@@H](C)c1c(P(c2ccccc2)c2ccccc2)cccc1)P(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Stereochemistry of Substitution of the α-Dimethylamino Group by Dialkylzinc in Chiral Benzylferrocene
• Authors of publication: Tatsuki Takahashi; Takashi Konno; Kenichi Ogata; Shin-ichi Fukuzawa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6638 - 6642
• a: 10.0011 ± 0.0005 Å
• b: 15.0572 ± 0.0007 Å
• c: 22.5214 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3391.5 ± 0.3 ų
• Cell temperature: 183 K
• Ambient diffraction temperature: 183 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No