Crystallography Open Database

Information card for entry 4343123

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Structure parameters

Formula	C55 H63 N9 O4 U
Calculated formula	C55 H63 N9 O4 U
SMILES	c12ccc3C=[N]4c5cc(C)c(C)cc5N=Cc5ccc(C(C)(C)c6ccc(C=Nc7cc(C)c(C)cc7[N]7=Cc8ccc(C1(C)C)n8[U]47(n23)([n]1ccccc1)(=O)=O)[nH]6)[nH]5.C1CCCO1.C1CCCO1
Title of publication	Control of oxo-group functionalization and reduction of the uranyl ion.
Authors of publication	Arnold, Polly L.; Pécharman, Anne-Frédérique; Lord, Rianne M.; Jones, Guy M.; Hollis, Emmalina; Nichol, Gary S.; Maron, Laurent; Fang, Jian; Davin, Thomas; Love, Jason B.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	7
Pages of publication	3702 - 3710
a	13.3655 ± 0.0003 Å
b	14.7033 ± 0.0003 Å
c	26.6592 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5239 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
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
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.	4343123.cif
137914	2015-06-04	cif/ Adding structures of 4343123 via cif-deposit CGI script.	4343123.cif