Information card for entry 7118830

Structure parameters

• Formula: C192 H240 B6.25 F25 Fe4 N38
• Calculated formula: C192 H240 B6.25 F25 Fe4 N36
• SMILES: [n]12c3n(cc1)CCCCCCCCn1cc[n]4c1C=[N]([C@@H](c1ccccc1)C)[Fe]1564[n]4c(n(cc4)CCCCCCCCn4c7[n](cc4)[Fe]489([N](=C7)[C@@H](c7ccccc7)C)[n]7c(n(cc7)CCCCCCCCn7c%10[n](cc7)[Fe]72([N](=C3)[C@@H](c2ccccc2)C)([N](=C%10)[C@@H](c2ccccc2)C)[n]2c(n(cc2)CCCCCCCCn2c3[n](cc2)[Fe]2%10([n]%11c(n(cc%11)CCCCCCCCn%11c([n]5cc%11)C=[N]6[C@@H](c5ccccc5)C)C=[N]2[C@@H](c2ccccc2)C)([N](=C3)[C@@H](c2ccccc2)C)[n]2c(n(cc2)CCCCCCCCn2c([n]8cc2)C=[N]9[C@@H](c2ccccc2)C)C=[N]%10[C@@H](c2ccccc2)C)C=[N]7[C@@H](c2ccccc2)C)C=[N]4[C@@H](c2ccccc2)C)C=[N]1[C@@H](c1ccccc1)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Metal-center exchange of tetrahedral cages: single crystal to single crystal and spin-crossover properties.
• Authors of publication: Zhang, Feng-Li; Chen, Jia-Qian; Qin, Long-Fang; Tian, Lei; Li, Zaijun; Ren, Xuehong; Gu, Zhi-Guo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 26
• Pages of publication: 4796 - 4799
• a: 40.6845 ± 0.0016 Å
• b: 40.6845 ± 0.0016 Å
• c: 34.133 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 48929 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.1977
• Residual factor for significantly intense reflections: 0.1209
• Weighted residual factors for significantly intense reflections: 0.302
• Weighted residual factors for all reflections included in the refinement: 0.3466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No