Information card for entry 7225514

Structure parameters

• Formula: C63 H58 Cl2 Fe2 N4 O2
• Calculated formula: C63 H56 Cl2 Fe2 N4 O2
• Title of publication: Palladium-catalyzed direct C-H arylation of ferrocenecarboxamides with aryl halides
• Authors of publication: Qiao, Huijie; Sun, Suyan; Yang, Fan; Zhu, Yu; Zhu, Weiguo; Wu, Yusheng; Wu, Yangjie
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.7314 ± 0.0002 Å
• b: 10.30632 ± 0.00019 Å
• c: 17.8542 ± 0.0004 Å
• α: 90°
• β: 95.605 ± 0.0017°
• γ: 90°
• Cell volume: 2697.78 ± 0.09 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No