Information card for entry 7004537

Structure parameters

• Formula: C76 H86 N10 O2 Zr3
• Calculated formula: C76 H86 N10 O2 Zr3
• SMILES: [Zr]123([N](C)(C)[Zr]4567[N](C)(C)[Zr]8([O]6c6c(c9c(cc6)cccc9)c6c([N]24Cc2n3ccc2)ccc2c6cccc2)([N]7(c2c(c3c([O]15)ccc1c3cccc1)c1c(cc2)cccc1)Cc1n8ccc1)(N(C)C)N(C)C)(N(C)C)N(C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: Lanthanide and group 4 metal complexes with new chiral biaryl-based NNO-donor ligands
• Authors of publication: Zi, Guofu; Wang, Qiuwen; Xiang, Li; Song, Haibin
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 43
• Pages of publication: 5930 - 5944
• a: 13.8984 ± 0.0004 Å
• b: 18.2349 ± 0.0005 Å
• c: 26.8816 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6812.8 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No