Information card for entry 7711847

Structure parameters

• Formula: C24 H33 Fe N2 O P
• Calculated formula: C24 H33 Fe N2 O P
• SMILES: [Fe]12345678([c]9([c]1([cH]4[cH]3[cH]29)[P@@](=O)(N(CC)CC)c1ccccc1)[C@@H](N(C)C)C)[cH]1[cH]6[cH]7[cH]5[cH]81.[Fe]12345678([c]9([c]1([cH]4[cH]3[cH]29)[P@](=O)(N(CC)CC)c1ccccc1)[C@H](N(C)C)C)[cH]1[cH]6[cH]7[cH]5[cH]81
• Title of publication: Ferrocene-based <i>P</i>-chiral amidophosphinate: stereoselective synthesis and X-ray structural study.
• Authors of publication: Shekurov, Ruslan P.; Zagidullin, Almaz A.; Khrizanforov, Mikhail N.; Islamov, Daut R.; Gerasimova, Tatiana P.; Akhmatkhanova, Farida F.; Miluykov, Vasily A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• a: 10.5572 ± 0.0001 Å
• b: 11.5144 ± 0.0001 Å
• c: 18.7369 ± 0.0002 Å
• α: 90°
• β: 97.575 ± 0.001°
• γ: 90°
• Cell volume: 2257.78 ± 0.04 ų
• Cell temperature: 99.9 ± 0.9 K
• Ambient diffraction temperature: 99.9 ± 0.9 K
• Number of distinct elements: 6
• 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: 0.033
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No