Crystallography Open Database

Information card for entry 1508239

Preview

Coordinates	1508239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H109 B O4 U2
Calculated formula	C76 H109 B O4 U2
SMILES	[U]12345(Oc6c(cccc6C(C)(C)C)C(C)(C)C)(Oc6c(cccc6C(C)(C)C)C(C)(C)C)[C]67(B8C9CCCC8CCC9)[U]89%10%11(Oc%12c(cccc%12C(C)(C)C)C(C)(C)C)(Oc%12c(cccc%12C(C)(C)C)C(C)(C)C)[CH]1=6[CH]2%10=[CH]4%11[CH]58=[CH]379.c1ccccc1
Title of publication	Spontaneous reduction and C-H borylation of arenes mediated by uranium(III) disproportionation.
Authors of publication	Arnold, Polly L.; Mansell, Stephen M.; Maron, Laurent; McKay, David
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	8
Pages of publication	668 - 674
a	14.2651 ± 0.0004 Å
b	15.6815 ± 0.0005 Å
c	31.5761 ± 0.001 Å
α	90°
β	97.149 ± 0.003°
γ	90°
Cell volume	7008.6 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.201
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508239.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508239.cif
63819	2012-08-10	cif/ Adding structures of 1508239 via cif-deposit CGI script.	1508239.cif