Crystallography Open Database

Information card for entry 1567555

Preview

Coordinates	1567555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H150 K N12 O6 Si12 U2
Calculated formula	C62 H150 K N12 O6 Si12 U2
SMILES	c12[n]3ccc[n]1[U]([n]1c2[n]([U]3(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)ccc1)(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.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9
Title of publication	Assembling Diuranium Complexes in Different States of Charge with a Bridging Redox-Active Ligand
Authors of publication	Modder, dieuwertje; Batov, Mikhail; Rajeshkumar, Thayalan; Scopelliti, Rosario; Zivkovic, Ivica; Sienkiewicz, Andrzej; Maron, Laurent; Mazzanti, Marinella
Journal of publication	Chemical Science
Year of publication	2022
a	29.9688 ± 0.0016 Å
b	11.6805 ± 0.0005 Å
c	32.306 ± 0.003 Å
α	90°
β	115.332 ± 0.009°
γ	90°
Cell volume	10221.3 ± 1.4 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1091
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.2026
Weighted residual factors for all reflections included in the refinement	0.2502
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277508 (current)	2022-09-01	cif/ Adding structures of 1567553, 1567554, 1567555, 1567556, 1567557 via cif-deposit CGI script.	1567555.cif