Crystallography Open Database

Information card for entry 4127303

Preview

Coordinates	4127303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H66 N6 O
Calculated formula	C60 H66 N6 O
SMILES	c12c(c(c(C(=c3c(c(c(c4cccc(c5c(c(c(C(=c6c(c(c(c7cccc1n7)n6)CC)CC)c1ccccc1)[nH]5)CC)CC)n4)n3)CC)CC)c1ccccc1)[nH]2)CC)CC.C1CCCO1
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	13.5452 ± 0.0007 Å
b	13.9827 ± 0.0006 Å
c	14.4207 ± 0.0011 Å
α	92.95 ± 0.005°
β	113.741 ± 0.006°
γ	93.357 ± 0.004°
Cell volume	2487.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219572 (current)	2019-10-28	cif/ Adding structures of 4127303 via cif-deposit CGI script.	4127303.cif