Information card for entry 7706701

Structure parameters

• Formula: C69 H59 Cl2 Cu4 F6 I2 N4 P5
• Calculated formula: C69 H59 Cl2 Cu4 F6 I2 N4 P5
• SMILES: [I]1[Cu]2345[Cu]6781[Cu]19([I][Cu]21([n]1c([P]3(c2ccccc2)c2ccccc2)cccc1)([n]1c([P]6(c2ccccc2)c2ccccc2)cccc1)[H]589)([P](c1ccccc1)(c1[n]4cccc1)c1ccccc1)[n]1c([P]7(c2ccccc2)c2ccccc2)cccc1.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Dissection of bicapped octahedral copper hydride cluster to form two chiral tetrahedral copper hydride cluster series exhibiting auto deracemization and photoluminescence.
• Authors of publication: Xu, Han; Han, Ying-Zi; OuYang, Jie; Chen, Zuo-Chang; Chen, Hui-Jun; Nie, Hong-Hong; Tang, Zichao; Yang, Shi-Yao; Huang, Rong-Bin; Zheng, Lan-Sun; Teo, Boon K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 4028 - 4035
• a: 16.4263 ± 0.0001 Å
• b: 12.0316 ± 0.0001 Å
• c: 35.2262 ± 0.0003 Å
• α: 90°
• β: 92.528 ± 0.001°
• γ: 90°
• Cell volume: 6955.14 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No