Crystallography Open Database

Information card for entry 4345184

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Structure parameters

Formula	C55 H65 B2 N14 Se U
Calculated formula	C55 H65 B2 N14 Se U
SMILES	[U]12345([n]6n(c(C)cc6C)[BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)([n]1n(c(C)cc1C)[BH](n1[n]3c(cc1C)C)n1[n]4c(cc1C)C)N(C(=[Se])N5c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	[2π+2π] Cycloaddition of Isocyanates to Uranium(IV) Imido Complexes for the Synthesis of U(IV) κ(2)-Ureato Compounds.
Authors of publication	Tatebe, Caleb J.; Zeller, Matthias; Bart, Suzanne C.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	4
Pages of publication	1956 - 1965
a	12.8344 ± 0.0002 Å
b	19.4119 ± 0.0003 Å
c	21.6097 ± 0.0003 Å
α	90°
β	95.856 ± 0.0012°
γ	90°
Cell volume	5355.75 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0485
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.246
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4345184.cif
193415	2017-03-04	cif/ Updating files of 4345183, 4345184, 4345185, 4345186 Original log message: Adding full bibliography for 4345183--4345186.cif.	4345184.cif
191897	2017-02-08	cif/ Adding structures of 4345184 via cif-deposit CGI script.	4345184.cif