Crystallography Open Database

Information card for entry 1559845

Preview

Coordinates	1559845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C189 H28 S10 Th2
Calculated formula	C189 H28 S10.008 Th2
Title of publication	Synthesis and characterization of carbene derivatives of Th@<i>C</i> <sub>3v</sub>(8)-C<sub>82</sub> and U@<i>C</i> <sub>2v</sub>(9)-C<sub>82</sub>: exceptional chemical properties induced by strong actinide-carbon cage interaction.
Authors of publication	Liu, Xinye; Li, Bo; Yang, Wei; Yao, Yang-Rong; Yang, Le; Zhuang, Jiaxin; Li, Xiaomeng; Jin, Peng; Chen, Ning
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	7
Pages of publication	2488 - 2497
a	21.6511 ± 0.0004 Å
b	21.3564 ± 0.0004 Å
c	22.0916 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	10214.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267091 (current)	2021-07-05	cif/ Updating files of 1559845, 1559846 Original log message: Adding full bibliography for 1559845--1559846.cif.	1559845.cif
262549	2021-03-05	cif/ Updating files of 1559845, 1559846 Original log message: Adding full bibliography for 1559845--1559846.cif.	1559845.cif
260073	2020-12-22	cif/ Adding structures of 1559845, 1559846 via cif-deposit CGI script.	1559845.cif