Information card for entry 4088946

Structure parameters

• Formula: C36 H35 B Fe
• Calculated formula: C36 H35 B Fe
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C#Cc1ccc(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1
• 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: 7.9179 ± 0.0002 Å
• b: 30.7798 ± 0.0006 Å
• c: 12.2761 ± 0.0002 Å
• α: 90°
• β: 108.765 ± 0.001°
• γ: 90°
• Cell volume: 2832.8 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No