Information card for entry 4087881

Structure parameters

• Formula: C31 H22
• Calculated formula: C31 H22
• SMILES: C1C2=C(C3=C1c1ccccc1Cc1ccccc31)c1c(Cc3c2cccc3)cccc1
• 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: 9.7097 ± 0.0002 Å
• b: 13.5358 ± 0.0003 Å
• c: 16.3907 ± 0.0003 Å
• α: 90°
• β: 105.443 ± 0.002°
• γ: 90°
• Cell volume: 2076.43 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No