Crystallography Open Database

Information card for entry 1546104

Preview

Coordinates	1546104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H51.5 La N3 O19.75
Calculated formula	C21 H51.498 La N3 O19.749
SMILES	[La]123([O]=C4C=CN(C)C(=C4O1)C)([O]=C1C=CN(C(=C1O2)C)C)([O]=C1C=CN(C(=C1O3)C)C)([OH2])[OH2].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	La(III) biodistribution profiles from intravenous and oral dosing of two lanthanum complexes, La(dpp)3 and La(XT), and evaluation as treatments for bone resorption disorders
Authors of publication	Weekes, David M.; Cawthray, Jacqueline F.; Rieder, Meghanne; Syeda, Jaweria; Ali, Munawar; Wasan, Ellen; Kostelnik, Tom Kostelnik; Patrick, Brian O.; Panahifar, A.; Cooper, David M.L.; Al-Dissi, Ahmad; Wasan, Kishor; Orvig, Chris
Journal of publication	Metallomics
Year of publication	2017
a	10.8019 ± 0.0016 Å
b	11.2323 ± 0.0015 Å
c	15.296 ± 0.002 Å
α	73.963 ± 0.006°
β	79.565 ± 0.005°
γ	73.194 ± 0.004°
Cell volume	1697.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0418
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
196930 (current)	2017-05-24	cif/ Adding structures of 1546104 via cif-deposit CGI script.	1546104.cif