Crystallography Open Database

Information card for entry 1550957

Preview

Coordinates	1550957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 Cl6 N6 O2 U
Calculated formula	C44 H48 Cl6 N6 O2 U
SMILES	c12c(c(c3=c4c(c(c5c6c(c(c7C=c8c(c(c9c%10cccc%11c%12c(c(c1n%12[U]([n]23)([n]45)(n67)([n]89)([n]%10%11)(=O)=O)CC)CC)CC)CC)CC)C)C)C)C)CC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	UO22±Mediated Ring Contraction of Pyrihexaphyrin: Synthesis of a Contracted Expanded Porphyrin-Uranyl Complex
Authors of publication	Brewster II, James T.; Root, Harrison Duane; Mangel, Daniel; Zafar, Hadiqa; Samia, Adam; Sedgwick, Adam C.; Lynch, Vincent; Sessler, Jonathan L.
Journal of publication	Chemical Science
Year of publication	2019
a	11.466 ± 0.0003 Å
b	14.7143 ± 0.0004 Å
c	27.0626 ± 0.0005 Å
α	90°
β	100.58 ± 0.002°
γ	90°
Cell volume	4488.22 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
214863 (current)	2019-05-01	cif/ Adding structures of 1550956, 1550957 via cif-deposit CGI script.	1550957.cif