Crystallography Open Database

Information card for entry 4120697

4120696 << 4120697 >> 4120698

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Structure parameters

Formula	C30 H78 K N3 O6 S Si6 U
Calculated formula	C30 H78 K N3 O6 S Si6 U
SMILES	[U](S[K]12345[O]6CC[O]3CC[O]4CC[O]5CC[O]2CC[O]1CC6)(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C
Title of publication	Synthesis of uranium-ligand multiple bonds by cleavage of a trityl protecting group.
Authors of publication	Smiles, Danil E.; Wu, Guang; Hayton, Trevor W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	1
Pages of publication	96 - 99
a	12.7175 ± 0.0003 Å
b	18.84 ± 0.0005 Å
c	21.7489 ± 0.0006 Å
α	91.46 ± 0.002°
β	105.661 ± 0.002°
γ	92.752 ± 0.002°
Cell volume	5007.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4120697.cif
178983	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06.	4120697.cif
106680	2014-03-15	cif/ Adding structures of 4120697, 4120698, 4120699, 4120700, 4120701, 4120702 via cif-deposit CGI script.	4120697.cif