Crystallography Open Database

Information card for entry 7127105

Preview

Coordinates	7127105.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-detp
Chemical name	[MesPDIMe]U(N-detp)3
Formula	C57 H70 N6 U
Calculated formula	C57 H70 N6 U
SMILES	CC1c2cccc3C(C)=[N](c4c(cc(cc4C)C)C)[U]([N]=1c1c(cc(cc1C)C)C)([n]23)(=Nc1c(cccc1CC)CC)(=Nc1c(cccc1CC)CC)=Nc1c(cccc1CC)CC
Title of publication	Insight into geometric preferences in uranium(VI) mixed tris(imido) systems.
Authors of publication	Raghavan, Adharsh; Anderson, Nickolas H.; Tatebe, Caleb J.; Stanley, Dalton A.; Zeller, Matthias; Bart, Suzanne C.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	75
Pages of publication	11138 - 11141
a	14.6346 ± 0.0005 Å
b	21.6509 ± 0.0007 Å
c	15.5875 ± 0.0005 Å
α	90°
β	90.829 ± 0.003°
γ	90°
Cell volume	4938.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0776
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1946
Weighted residual factors for all reflections included in the refinement	0.2096
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257255 (current)	2020-10-06	cif/ Updating files of 7127104, 7127105, 7127106 Original log message: Adding full bibliography for 7127104--7127106.cif.	7127105.cif
255501	2020-08-21	cif/ Adding structures of 7127104, 7127105, 7127106 via cif-deposit CGI script.	7127105.cif