Information card for entry 7020380

Structure parameters

• Formula: C66 H65 B Er N5 O12 Zn2
• Calculated formula: C66 H65 B Er N5 O12 Zn2
• SMILES: [Er]123456([O]7[Zn]89([O]2c2c([O]1C)cccc2C=[N]8CC[N]9=Cc1c7c(OC)ccc1)[O]=C(O3)C)[O]1[Zn]23([O]4c4c([O]5C)cccc4C=[N]2CC[N]3=Cc2c1c(OC)ccc2)[O]=C(O6)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: Correlation between slow magnetic relaxation and the coordination structures of a family of linear trinuclear Zn(ii)-Ln(iii)-Zn(ii) complexes (Ln = Tb, Dy, Ho, Er, Tm and Yb).
• Authors of publication: Maeda, Moe; Hino, Shiori; Yamashita, Kei; Kataoka, Yumiko; Nakano, Motohiro; Yamamura, Tomoo; Kajiwara, Takashi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 44
• Pages of publication: 13640 - 13648
• a: 18.369 ± 0.002 Å
• b: 9.5339 ± 0.0011 Å
• c: 34.787 ± 0.004 Å
• α: 90°
• β: 95.8602 ± 0.0014°
• γ: 90°
• Cell volume: 6060.3 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: Molybdenum
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No