Information card for entry 4519341

Structure parameters

• Formula: C21 H19 Fe N O6
• Calculated formula: C21 H19 Fe N O6
• SMILES: [Fe]12345678([c]9(C(=O)Oc%10ccccc%10N(=O)=O)[c]1([cH]2[cH]3[cH]49)C1OCCCO1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Access to Planar Chiral Ferrocenes via N-Heterocyclic Carbene-Catalyzed Enantioselective Desymmetrization Reactions
• Authors of publication: Lv, Xiaokang; Xu, Jun; Sun, Cuiyun; Su, Fen; Cai, Yuanlin; Jin, Zhichao; Chi, Yonggui Robin
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 2706 - 2713
• a: 7.6105 ± 0.0006 Å
• b: 8.0429 ± 0.0007 Å
• c: 15.2788 ± 0.0013 Å
• α: 90°
• β: 101.481 ± 0.002°
• γ: 90°
• Cell volume: 916.51 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No