Information card for entry 7050769

Structure parameters

• Formula: C30 H32 Fe N O4 P
• Calculated formula: C30 H32 Fe N O4 P
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)P(=O)(c1ccccc1)c1ccccc1)C(=O)OC[C@@H](NC(=O)C)C(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis, characterization and diastereoselective coordination of a planarly chiral, hybrid ferrocene ligand, (Sp)-2-(diphenylphosphino)ferrocenecarboxylic acid
• Authors of publication: Štěpnička, Petr
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 567
• a: 8.5942 ± 0.0001 Å
• b: 16.0218 ± 0.0003 Å
• c: 19.5448 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2691.21 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No