Information card for entry 1507027

Structure parameters

• Formula: C37 H35 Fe N2 O3 P
• Calculated formula: C37 H35 Fe N2 O3 P
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C1OCCN=1)[cH]1[cH]5[cH]6[cH]7[c]81P(Oc1ccc2ccccc2c1c1c2ccccc2ccc1O)N(CC)CC
• Title of publication: Construction of chiral quaternary carbon centers by Pd-catalyzed asymmetric allylic substitution with P,N-1,1'-ferrocene ligands.
• Authors of publication: Hou, Xue-Long; Sun, Na
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 24
• Pages of publication: 4399 - 4401
• a: 9.2256 ± 0.0004 Å
• b: 16.5536 ± 0.0008 Å
• c: 21.0141 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3209.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0995
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.645
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No