Crystallography Open Database

Information card for entry 1562460

Preview

Coordinates	1562460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H48 B4 N16 Th
Calculated formula	C36 H48 B4 N16 Th
SMILES	[Th]123456(=C7N8C=CN7[B](N7C=3N(CN3C=2N([B](N2C=1N(C=C2)C8)(C)C)cc3)C=C7)(C)C)=C1N2CN3C=4N([B](N4C=5N(CN5C=6N([B](N1C=C2)(C)C)C=C5)C=C4)(C)C)cc3
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	18.388 ± 0.003 Å
b	11.1669 ± 0.0016 Å
c	22.459 ± 0.003 Å
α	90°
β	94.007 ± 0.005°
γ	90°
Cell volume	4600.4 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0206
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0461
Weighted residual factors for all reflections included in the refinement	0.047
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1562460.cif