Information card for entry 4088947

Structure parameters

• Formula: C70 H72 B2 Fe2 O
• Calculated formula: C70 H72 B2 Fe2 O
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]8([cH]7[cH]6[cH]51)C#Cc1cc(c(cc1B(c1c(C)cc(C)cc1C)c1c(C)cc(cc1C)C)C#C[c]12[Fe]3456789([cH]1[cH]3[cH]9[cH]28)[cH]1[cH]7[cH]6[cH]5[cH]41)B(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.C1OCCC1
• 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: 10.9634 ± 0.0005 Å
• b: 15.5247 ± 0.0007 Å
• c: 17.3296 ± 0.0008 Å
• α: 103.466 ± 0.003°
• β: 99.86 ± 0.003°
• γ: 96.218 ± 0.003°
• Cell volume: 2792.1 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No