Crystallography Open Database

Information card for entry 7116099

Preview

Structure parameters

Formula	C37 H50 N3 O4 Tb
Calculated formula	C37 H50 N3 O4 Tb
SMILES	[Tb]12345(Oc6c(C[N]73CC[N]4(CC[N]5(CC7)Cc3c(O2)c(cc(c3)C)C)Cc2c(O1)c(cc(c2)C)C)cc(cc6C)C)[O]1CCCC1
Title of publication	A highly luminescent and highly oxygen-sensitive Tb(III) complex with a tris-aryloxide functionalised 1,4,7-triazacyclononane ligand
Authors of publication	Hidetaka Nakai; Takahiro Goto; Kazuhiro Kitagawa; Kyoshiro Nonaka; Takahiro Matsumoto; Seiji Ogo
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15737
a	7.901 ± 0.006 Å
b	14.273 ± 0.01 Å
c	16.298 ± 0.01 Å
α	69.07 ± 0.03°
β	76.98 ± 0.04°
γ	85.52 ± 0.04°
Cell volume	1673 ± 2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116099.cif
180274	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116099.cif
129042	2014-12-24	cif/ Adding structures of 7116099 via cif-deposit CGI script.	7116099.cif