Crystallography Open Database

Information card for entry 4127302

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Coordinates	4127302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H56 Cl2 N6 U
Calculated formula	C56 H56 Cl2 N6 U
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	14.26444 ± 0.00013 Å
b	28.6778 ± 0.0002 Å
c	27.8019 ± 0.0002 Å
α	90°
β	103.623 ± 0.0009°
γ	90°
Cell volume	11053 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.193
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
219571 (current)	2019-10-28	cif/ Adding structures of 4127302 via cif-deposit CGI script.	4127302.cif