Crystallography Open Database

Information card for entry 4127301

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Coordinates	4127301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H72 Cl2 N6 O2 Th
Calculated formula	C64 H72 Cl2 N6 O2 Th
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	13.6652 ± 0.0003 Å
b	13.9046 ± 0.0004 Å
c	18.5599 ± 0.0004 Å
α	106.776 ± 0.002°
β	95.603 ± 0.002°
γ	105.556 ± 0.002°
Cell volume	3193.67 ± 0.15 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	0.0517
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
219570 (current)	2019-10-28	cif/ Adding structures of 4127301 via cif-deposit CGI script.	4127301.cif