Information card for entry 7034894

Structure parameters

• Formula: C46 H70 N4 O7
• Calculated formula: C44 H64 N4 O6
• SMILES: c1(c(C)cc(cc1CN1CCN(CCN(CCN(CC1)Cc1c(c(cc(c1)C)C)O)Cc1c(c(cc(c1)C)C)O)Cc1c(c(cc(c1)C)C)O)C)O.O.O
• 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: 16.679 ± 0.003 Å
• b: 16.679 ± 0.003 Å
• c: 16.933 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4710.6 ± 1.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.252
• Weighted residual factors for all reflections included in the refinement: 0.2534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No