Crystallography Open Database

Information card for entry 1552008

1552007 << 1552008 >> 1552009

Preview

Coordinates	1552008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H63 Th
Calculated formula	C39 H63 Th
SMILES	[Th]123456789%10%11%12([c]%13([c]1[c]2([cH]3[cH]4%13)C(C)(C)C)C(C)(C)C)([c]1([cH]5[c]6([cH]7[cH]81)C(C)(C)C)C(C)(C)C)[c]1([cH]9[c]%10([cH]%11[cH]%121)C(C)(C)C)C(C)(C)C
Title of publication	Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy
Authors of publication	Alasdair Formanuik; Ana-Maria Ariciu; Fabrizio Ortu; Reece Beekmeyer; Andrew Kerridge; Floriana Tuna; Eric J. L. McInnes; David P. Mills
Journal of publication	Nature Chemistry
Year of publication	2017
Journal volume	9
Pages of publication	578 - 583
a	10.7341 ± 0.0003 Å
b	19.6772 ± 0.0006 Å
c	17.8417 ± 0.0005 Å
α	90°
β	104.847 ± 0.003°
γ	90°
Cell volume	3642.65 ± 0.19 Å³
Cell temperature	150.01 ± 0.11 K
Ambient diffraction temperature	150.01 ± 0.11 K
Number of distinct elements	3
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	0.048
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
216817 (current)	2019-07-08	cif/ Adding structures of 1552008 via cif-deposit CGI script.	1552008.cif