Information card for entry 4087879

Structure parameters

• Formula: C49 H52 B Cl2 F4 Fe
• Calculated formula: C49 H52 B Cl2 F4 Fe
• SMILES: [cH]12[c]34[c]5([c]67[c]1(c1c(Cc8c6cccc8)cccc1)[Fe]16892457[cH]2[c]9([c]8([c]6([c]12C(C)C)C(C)C)C(C)C)C(C)C)c1c(Cc2c3cccc2)cccc1.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Cyclopentadienide Ligand CpC‒ Possessing Intrinsic Helical Chirality and Its Ferrocene Analogues
• Authors of publication: Chung, Jae-Yeon; Schulz, Christian; Bauer, Heiko; Sun, Yu; Sitzmann, Helmut; Auerbach, Hendrik; Pierik, Antonio J.; Schünemann, Volker; Neuba, Adam; Thiel, Werner R.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 5374
• a: 13.2995 ± 0.0003 Å
• b: 21.6161 ± 0.0005 Å
• c: 14.5263 ± 0.0003 Å
• α: 90°
• β: 92.379 ± 0.002°
• γ: 90°
• Cell volume: 4172.47 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1034
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No