Crystallography Open Database

Information card for entry 1571456

Preview

Coordinates	1571456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H42 Cl6 N4 O4 U2
Calculated formula	C60 H42 Cl6 N4 O4 U2
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	14.4589 ± 0.0002 Å
b	26.3459 ± 0.0004 Å
c	14.4152 ± 0.0002 Å
α	90°
β	89.399 ± 0.001°
γ	90°
Cell volume	5490.92 ± 0.14 Å³
Cell temperature	99.98 ± 0.12 K
Ambient diffraction temperature	99.98 ± 0.12 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	0.0426
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1571456.cif
291238	2024-04-17	cif/ Adding structures of 1571453, 1571454, 1571455, 1571456 via cif-deposit CGI script.	1571456.cif