Crystallography Open Database

Information card for entry 7718311

Preview

Coordinates	7718311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H39 Ba0.5 F3 N3 O9 S
Calculated formula	C28 H39 Ba0.5 F3 N3 O9 S
Title of publication	Macrocyclic Control of Electron Transfer to High Valent Uranium in Heterobimetallic Complexes
Authors of publication	Kumar, Amit; Golwankar, Riddhi; Pyrch, Mikaela; Cooper, Fynn; Arehart, Grant; Carter, Korey Prescott; Oliver, Allen Grayson; Day, Victor W.; Forbes, Tori; Blakemore, James
Journal of publication	Dalton Transactions
Year of publication	2025
a	20.6676 ± 0.0003 Å
b	23.1 ± 0.0004 Å
c	27.4588 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	13109.4 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298420 (current)	2025-03-13	cif/ Adding structures of 7718311, 7718312, 7718313, 7718314, 7718315, 7718316, 7718317, 7718318, 7718319, 7718320 via cif-deposit CGI script.	7718311.cif