Crystallography Open Database

Information card for entry 4127307

Preview

Coordinates	4127307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H58 Cl2 N6 O2 U
Calculated formula	C57 H58 Cl2 N6 O2 U
SMILES	c12c(c(c3c4cccc5c6c(c(c7=C(c8c(c(c9c%10cccc%11c%12c(c(c(=C1c1ccccc1)[n]%12[U](n23)([n]45)([n]67)(n89)([n]%10%11)(=O)=O)CC)CC)CC)CC)c1ccccc1)CC)CC)CC)CC.C(Cl)Cl
Title of publication	In-Plane Thorium(IV), Uranium(IV), and Neptunium(IV) Expanded Porphyrin Complexes.
Authors of publication	Brewster, 2nd, James T; Mangel, Daniel N.; Gaunt, Andrew J.; Saunders, Douglas P.; Zafar, Hadiqa; Lynch, Vincent M.; Boreen, Michael A.; Garner, Mary E.; Goodwin, Conrad A. P.; Settineri, Nicholas S.; Arnold, John; Sessler, Jonathan L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	13.264 ± 0.002 Å
b	13.7607 ± 0.0016 Å
c	15.981 ± 0.002 Å
α	84.014 ± 0.005°
β	79.109 ± 0.005°
γ	77.062 ± 0.004°
Cell volume	2785.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.05
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
219576 (current)	2019-10-28	cif/ Adding structures of 4127307 via cif-deposit CGI script.	4127307.cif