Crystallography Open Database

Information card for entry 4125468

Preview

Coordinates	4125468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H81 B O2 Th
Calculated formula	C58 H73 B O Th
SMILES	[Th]123456789%10%11%12([O]%13CCCC%13)([c]%13([c]1([c]2([c]3([c]4%13C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis, Structure, and Reactivity of the Sterically Crowded Th(3+) Complex (C5Me5)3Th Including Formation of the Thorium Carbonyl, [(C5Me5)3Th(CO)][BPh4].
Authors of publication	Langeslay, Ryan R.; Chen, Guo P.; Windorff, Cory J.; Chan, Alan K.; Ziller, Joseph W.; Furche, Filipp; Evans, William J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	9
Pages of publication	3387 - 3398
a	14.0198 ± 0.0009 Å
b	12.6245 ± 0.0008 Å
c	29.5965 ± 0.0019 Å
α	90°
β	92.0068 ± 0.0009°
γ	90°
Cell volume	5235.2 ± 0.6 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
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	0.0356
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0576
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
194838 (current)	2017-04-04	cif/ Updating files of 4125468, 4125469, 4125470 Original log message: Adding full bibliography for 4125468--4125470.cif.	4125468.cif
192536	2017-03-01	cif/ Adding structures of 4125468 via cif-deposit CGI script.	4125468.cif