Information card for entry 4088948

Structure parameters

• Formula: C66 H63 B Fe3
• Calculated formula: C66 H63 B Fe3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#Cc1c(c(c(c(c1C)C)B(c1c(c(c(c(c1C)C)C#C[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)C)C)c1c(c(c(c(c1C)C)C#C[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)C)C)C)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Triarylborane-Supported Polyferrocenyl Systems: Impact of the Linking Unit on Electronic and Electrochemical Properties
• Authors of publication: Yuan, Kang; Wang, Xiang; Mellerup, Soren K.; Wyman, Ian; Schatte, Gabriele; Ding, Zhifeng; Wang, Suning
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 3051
• a: 13.004 ± 0.0004 Å
• b: 16.7893 ± 0.0005 Å
• c: 49.3856 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10782.3 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No