Crystallography Open Database

Information card for entry 1571455

Preview

Coordinates	1571455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 Cl2 N2 O3 U
Calculated formula	C28 H24 Cl2 N2 O3 U
SMILES	[U]1(Cl)(Cl)([O]2CCCC2)(=O)(=O)[n]2c3c4[n]1ccc(c4ccc3c(c1ccccc1)cc2)c1ccccc1
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	9.0602 ± 0.0001 Å
b	18.1719 ± 0.0002 Å
c	15.7262 ± 0.0002 Å
α	90°
β	97.135 ± 0.001°
γ	90°
Cell volume	2569.13 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0202
Residual factor for significantly intense reflections	0.0167
Weighted residual factors for significantly intense reflections	0.0363
Weighted residual factors for all reflections included in the refinement	0.0371
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1571455.cif
291238	2024-04-17	cif/ Adding structures of 1571453, 1571454, 1571455, 1571456 via cif-deposit CGI script.	1571455.cif