Crystallography Open Database

Information card for entry 1508241

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Structure parameters

Formula	C76 H107 B O4 U2
Calculated formula	C76 H107 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([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]16[CH]28[C]39(B1C2CCCC1CCC2)[CH]4%10[CH]57%11)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	24.882 ± 0.0001 Å
b	10.719 ± 0.0001 Å
c	25.2792 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	6742.22 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508241.cif
176729	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.	1508241.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508241.cif
63823	2012-08-10	cif/ Adding structures of 1508241 via cif-deposit CGI script.	1508241.cif