Crystallography Open Database

Information card for entry 7034895

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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 Å³
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 F_obs	No

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