Information card for entry 7034895

Structure parameters

• Formula: C47 H69 N4 O7 Tb
• Calculated formula: C47 H69 N4 O7 Tb
• SMILES: [Tb]123456Oc7c(C[N]83CC[N]4(CC[N]5(CC[N]6(CC8)Cc3c(O)c(cc(c3)C)C)Cc3c(O2)c(cc(c3)C)C)Cc2c(O1)c(cc(c2)C)C)cc(cc7C)C.OC.OC.OC
• Title of publication: A macrocyclic tetraamine bearing four phenol groups: a new class of heptadentate ligands to provide an oxygen-sensitive luminescent Tb(iii) complex with an extendable phenol pendant arm.
• Authors of publication: Nakai, Hidetaka; Nonaka, Kyoshiro; Goto, Takahiro; Seo, Juncheol; Matsumoto, Takahiro; Ogo, Seiji
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 24
• Pages of publication: 10923 - 10927
• a: 9.966 ± 0.002 Å
• b: 23.022 ± 0.005 Å
• c: 19.964 ± 0.004 Å
• α: 90°
• β: 90.782 ± 0.003°
• γ: 90°
• Cell volume: 4580.1 ± 1.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0601
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No