Crystallography Open Database

Information card for entry 1571454

Preview

Coordinates	1571454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H32 Cl2 N4 O2 U
Calculated formula	C48 H32 Cl2 N4 O2 U
Title of publication	The effect of ancillary ligands on hydrocarbon C-H bond functionalization by uranyl photocatalysts.
Authors of publication	Rutkauskaite, Ryte; Zhang, Xiaobin; Woodward, Adam W.; Liu, Yanlin; Herrera, Gabriel; Purkis, Jamie; Woodall, Sean D.; Sarsfield, Mark; Schreckenbach, Georg; Natrajan, Louise S.; Arnold, Polly L.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	18
Pages of publication	6965 - 6978
a	12.2797 ± 0.0002 Å
b	12.7824 ± 0.0002 Å
c	24.6681 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3872 ± 0.1 Å³
Cell temperature	99.99 ± 0.13 K
Ambient diffraction temperature	99.99 ± 0.13 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.043
Weighted residual factors for all reflections included in the refinement	0.0443
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292916 (current)	2024-07-05	cif/ Updating files of 1571453, 1571454, 1571455, 1571456 Original log message: Adding full bibliography for 1571453--1571456.cif.	1571454.cif
291238	2024-04-17	cif/ Adding structures of 1571453, 1571454, 1571455, 1571456 via cif-deposit CGI script.	1571454.cif