Crystallography Open Database

Information card for entry 1567556

Preview

Coordinates	1567556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H226 K2 N14 O16 Si12 U2
Calculated formula	C96 H226 K2 N14 O16 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.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.O(CC)CC.O(CC)CC.O(CC)CC.O(CC)CC
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	13.7816 ± 0.00013 Å
b	16.73893 ± 0.00018 Å
c	17.0063 ± 0.00017 Å
α	63.8536 ± 0.0011°
β	84.3138 ± 0.0008°
γ	74.6504 ± 0.0009°
Cell volume	3395.39 ± 0.07 Å³
Cell temperature	139.9 ± 0.9 K
Ambient diffraction temperature	139.9 ± 0.9 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1567556.cif