Crystallography Open Database

Information card for entry 1506825

Preview

Coordinates	1506825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H66 Cl3 N8 O6 Tb
Calculated formula	C61 H66 Cl3 N8 O6 Tb
SMILES	[Tb]1234(Oc5n(nc(c5C(=[O]1)CC(C)(C)C)C)c1ccccc1)(Oc1n(nc(c1C(=[O]2)CC(C)(C)C)C)c1ccccc1)(Oc1n(nc(c1C(=[O]3)CC(C)(C)C)C)c1ccccc1)[n]1cccc2ccc3ccc[n]4c3c12.C(Cl)(Cl)Cl
Title of publication	The Effect of Different Neutral Ligands on Photoluminescence and Electroluminescence Properties of Ternary Terbium Complexes
Authors of publication	Xin, Hao; Shi, Mei; Gao, Xi Cun; Huang, Yan Yi; Gong, Ze Liang; Nie, Dao Bo; Cao, Hong; Bian, Zu Qiang; Li, Fu You; Huang, Chun Hui
Journal of publication	The Journal of Physical Chemistry B
Year of publication	2004
Journal volume	108
Journal issue	30
Pages of publication	10796
a	12.8867 ± 0.0017 Å
b	13.9288 ± 0.0015 Å
c	19.09 ± 0.003 Å
α	69.13 ± 0.01°
β	77.076 ± 0.008°
γ	65.411 ± 0.004°
Cell volume	2899.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1281
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	0.761
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506825.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506825.cif
51464	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506825 via cif-deposit CGI script.	1506825.cif