Crystallography Open Database

Information card for entry 4125469

Preview

Coordinates	4125469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H45 Th
Calculated formula	C30 H45 Th
SMILES	[c]12(C)[c]3(C)[c](C)([c]4([c]51C)C)[Th]16789%10%11%122345([c]%13([c]1(C)[c]6([c]7([c]8%13C)C)C)C)[c]1([c]9(C)[c]%10([c]%11([c]1%12C)C)C)C
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	10.017 ± 0.002 Å
b	10.017 ± 0.002 Å
c	15.418 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	1339.8 ± 0.5 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	3
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0146
Residual factor for significantly intense reflections	0.013
Weighted residual factors for significantly intense reflections	0.0328
Weighted residual factors for all reflections included in the refinement	0.0333
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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.	4125469.cif
192537	2017-03-01	cif/ Adding structures of 4125469 via cif-deposit CGI script.	4125469.cif