Information card for entry 7059504

Structure parameters

• Formula: C30 H42 B20 Fe2
• Calculated formula: C30 H42 B20 Fe2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]4[cH]39)[C]1234[C]9%10%11(c%12ccc([C]%13%14%15%16[C]%17%18%19([c]%20%21[Fe]%22%23%24%25%26%27%28([cH]%20[cH]%24[cH]%25[cH]%21%22)[cH]%20[cH]%27[cH]%28[cH]%26[cH]%23%20)[BH]%20%21%13[BH]%13%22%18[BH]%18%23%19[BH]%19%14%17[BH]%14%17%16[BH]%16%15%20[BH]%15%21%13[BH]%13%22%18[BH]%23%19%14[BH]%17%16%15%13)cc%12)[BH]%12%131[BH]1%144[BH]4%152[BH]239[BH]39%10[BH]%10%11%13[BH]%11%121[BH]1%144[BH]%1523[BH]9%10%111)[cH]1[cH]7[cH]8[cH]6[cH]51
• 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: 18.49 ± 0.003 Å
• b: 10.602 ± 0.002 Å
• c: 20.795 ± 0.004 Å
• α: 90°
• β: 113.026 ± 0.003°
• γ: 90°
• Cell volume: 3751.7 ± 1.2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No