Information card for entry 7038688

Structure parameters

• Formula: C286 H308 Cl4 Cu20 N20 O58
• Calculated formula: C286 H308 Cl4 Cu20 N20 O58
• SMILES: c12ccccc1C[NH]1Cc3ccccc3[O]3[Cu]451[O]2[Cu]126[NH](Cc7ccccc7[O]52)Cc2c(cccc2)[O]1[Cu]125[NH](Cc7ccccc7[O]62)Cc2c(cccc2)[O]5[Cu]256[NH](Cc7ccccc7[O]12)Cc1c(cccc1)[O]5[Cu]125[NH](Cc7ccccc7[O]65)Cc5c(cccc5)[O]2[Cu]256[NH](Cc7ccccc7[O]16)Cc1c(cccc1)[O]2[Cu]126[NH](Cc7ccccc7[O]51)Cc1c(cccc1)[O]2[Cu]125[NH](Cc7ccccc7[O]61)Cc1c(cccc1)[O]2[Cu]126[NH](Cc7ccccc7[O]51)Cc1c(cccc1)[O]2[Cu]125[NH](Cc7ccccc7[O]61)Cc1c(cccc1)[O]2[Cu]126[NH](Cc7ccccc7[O]51)Cc1c(cccc1)[O]2[Cu]125[O]7c8c(cccc8)C[NH]8Cc9c(cccc9)[O]9[Cu]%10%11%12[NH](Cc%13ccccc%13[O]%10[Cu]789[O]1c1ccccc1C[NH]2Cc1ccccc1[O]65)Cc1c(cccc1)[O]%11[Cu]125[NH](Cc6ccccc6[O]1%12)Cc1c(cccc1)[O]2[Cu]126[NH](Cc7ccccc7[O]56)Cc5c(cccc5)[O]1[Cu]156[NH](Cc7c(cccc7)[O]21)Cc1c(cccc1)[O]6[Cu]126[NH](Cc7c([O]51)cccc7)Cc1c(cccc1)[O]2[Cu]125[NH](Cc7ccccc7[O]61)Cc1c(cccc1)[O]2[Cu]123[NH](Cc3c([O]41)cccc3)Cc1c([O]52)cccc1.ClCCl.O.O.O.O.O.OC.OC.O.O.ClCCl.O.O.O.O.O.OC.OC.O.O
• Title of publication: Aggregation of the metallocycles {Cu8} and {Cu20} using [Cu(bp)] units (H2bp = bis(2-hydroxybenzyl)amine): structures and magnetic properties.
• Authors of publication: Xu, Mei-Yu; Wang, Ya-Ting; Ni, Qing-Ling; Zhang, Zi-Hao; Wang, Xiu-Jian; Liang, Guang-Ming; Gui, Liu-Cheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 4993 - 4997
• a: 43.225 ± 0.009 Å
• b: 18.13 ± 0.004 Å
• c: 44.879 ± 0.009 Å
• α: 90°
• β: 101.13 ± 0.03°
• γ: 90°
• Cell volume: 34509 ± 13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 107 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2267
• Weighted residual factors for all reflections included in the refinement: 0.2546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.75 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No