Crystallography Open Database

Information card for entry 1562461

Preview

Coordinates	1562461.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	((BMe2,EtTCH)2)U
Formula	C40 H56 B4 N16 U
Calculated formula	C40 H56 B4 N16 U
SMILES	B1(C)([n]2c3n(cc2)CCn2c4[n](cc2)[B](C)([n]2c([U]567834c3[n]4[B](C)([n]9c6n(CCn6c7[n]([B](C)([n]7c5n(CCn3cc4)cc7)C)cc6)cc9)C)n(cc2)CCn2c8[n]1cc2)C)C
Title of publication	Actinide tetra-N-heterocyclic carbene ‘sandwiches’
Authors of publication	DeJesus, Joseph F.; Kerr, Ryan W. F.; Penchoff, Deborah A.; Carroll, Xian B.; Peterson, Charles C.; Arnold, Polly L.; Jenkins, David M.
Journal of publication	Chemical Science
Year of publication	2021
a	14.118 ± 0.002 Å
b	20.636 ± 0.003 Å
c	37.423 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	10903 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
265076 (current)	2021-05-11	cif/ Adding structures of 1562460, 1562461, 1562462 via cif-deposit CGI script.	1562461.cif