Information card for entry 7208542

Structure parameters

• Formula: C92 H70 N6 Ni O8
• Calculated formula: C92 H70 N6 Ni O8
• SMILES: [Ni]123([n]4cccc5c4c4c(cc5)ccc[n]14)([n]1c4c5c(ccc[n]25)ccc4ccc1)[n]1cccc2ccc4ccc[n]3c4c12.C1c2c(c(ccc2)Cc2c(c(ccc2)Cc2c(c(ccc2)Cc2c(c1ccc2)O)O)[O-])O.C1c2cccc(c2O)Cc2c(c(ccc2)Cc2c(c(ccc2)Cc2c(c1ccc2)O)[O-])O
• Title of publication: A series of complexes constructed by different calix[4]arene derivatives
• Authors of publication: Liu, Ying-Ying; Chen, Chun; Ma, Jian-Fang; Yang, Jin
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 6201
• a: 15.277 ± 0.003 Å
• b: 22.74 ± 0.003 Å
• c: 21.277 ± 0.003 Å
• α: 90°
• β: 93.441 ± 0.014°
• γ: 90°
• Cell volume: 7378 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2101
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2079
• Weighted residual factors for all reflections included in the refinement: 0.2524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No