Information card for entry 7059503

Structure parameters

• Formula: C28 H40 B20 Fe2 S
• Calculated formula: C28 H40 B20 Fe2 S
• SMILES: [Fe]12345678([c]9([cH]2[cH]4[cH]3[cH]19)[C]1234[C]9%10%11(c%12sc(cc%12)[C]%12%13%14%15[C]%16%17%18([c]%19%20[cH]%21[Fe]%22%23%24%25%26%27%19([cH]%20[cH]%23[cH]%21%22)[cH]%19[cH]%24[cH]%26[cH]%27[cH]%25%19)[BH]%19%20%12[BH]%12%21%18[BH]%18%22%16[BH]%16%13%17[BH]%13%17%14[BH]%14%15%19[BH]%15%19%17[BH]%18%16%13[BH]%21%22%19[BH]%20%12%14%15)[BH]%12%131[BH]1%149[BH]9%15%11[BH]%112%10[BH]2%103[BH]34%12[BH]4%131[BH]1%149[BH]%15%112[BH]%10341)[cH]1[cH]7[cH]6[cH]5[cH]81
• Title of publication: Carborane bridged ferrocenyl conjugated molecules: synthesis, structure, electrochemistry and photophysical properties
• Authors of publication: Yan, Jian-Feng; Zhu, Gai-Ge; Yuan, Ye; Lin, Cai-Xia; Huang, Shu-Ping; Yuan, Yao-Feng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 7569 - 7576
• a: 10.6389 ± 0.0016 Å
• b: 25.606 ± 0.004 Å
• c: 13.673 ± 0.002 Å
• α: 90°
• β: 95.675 ± 0.003°
• γ: 90°
• Cell volume: 3706.5 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No