Information card for entry 7001333

Structure parameters

• Formula: C27 H25 Cl2 Fe I3 N
• Calculated formula: C27 H25 Cl2 Fe I3 N
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/c1ccc2n(c3c(c2c1)cccc3)CC)[cH]1[cH]8[cH]7[cH]6[cH]51.ClCCl.[I-](I)I
• Title of publication: Functionalized ferrocenes and ferroceniums: synthesis, crystal structures and electrochemical properties based on carbazole/phenothiazine-ferrocene conjugated molecules
• Authors of publication: Wang, Xu-Chun; Tian, Yu-Peng; Kan, Yu-He; Zuo, Cong-Yu; Wu, Jie-Ying; Jin, Bao-Kang; Zhou, Hong-Ping; Yang, Jia-Xiang; Zhang, Sheng-Yi; Tao, Xu-Tang; Jiang, Min-Hua
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 21
• Pages of publication: 4096 - 4103
• a: 9.06 ± 0.002 Å
• b: 9.176 ± 0.002 Å
• c: 18.634 ± 0.004 Å
• α: 86.787 ± 0.004°
• β: 78.17 ± 0.003°
• γ: 77.194 ± 0.004°
• Cell volume: 1478.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No