Crystallography Open Database

Information card for entry 4127305

Preview

Coordinates	4127305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H112 Cl2 N12 O Th2
Calculated formula	C112 H112 Cl2 N12 O Th2
SMILES	c12c(CC)c(CC)c3C(c4ccccc4)=c4[n]5c(c(c4CC)CC)c4[n]6c(ccc4)c4c(CC)c(CC)c7C(c8ccccc8)=c8[n]9[Th]56(n13)(O[Th]1356%10([n]%11c%12cccc%11c%11[n]1c(c(c%11CC)CC)=C(c1ccccc1)c1n3c(c(c1CC)CC)c1[n]5c(ccc1)c1[n]6c(c(c1CC)CC)=C(c1ccccc1)c1n%10c%12c(c1CC)CC)Cl)(Cl)(n47)[n]1c(c9c(c8CC)CC)cccc21
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	22.5656 ± 0.0004 Å
b	28.2946 ± 0.0007 Å
c	16.5351 ± 0.0002 Å
α	90°
β	92.474 ± 0.001°
γ	90°
Cell volume	10547.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1523
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
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
219574 (current)	2019-10-28	cif/ Adding structures of 4127305 via cif-deposit CGI script.	4127305.cif