Crystallography Open Database

Information card for entry 7715996

Preview

Coordinates	7715996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H29 Ce F9 N3 O6
Calculated formula	C45 H29 Ce F9 N3 O6
SMILES	[Ce]12345(OC(=CC(=[O]1)C(F)(F)F)c1ccccc1)([O]=C(C=C(O2)c1ccccc1)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O3)c1ccccc1)[n]1ccccc1c1[n]4c(ccc1)c1[n]5cccc1
Title of publication	New series of mononuclear β-diketonate cerium(III) field induced single-molecule magnets.
Authors of publication	Tubau, Ànnia; Gómez-Coca, Silvia; Speed, Saskia; Font-Bardía, Mercè; Vicente, Ramon
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	22
Pages of publication	9387 - 9405
a	10.5626 ± 0.0006 Å
b	10.5626 ± 0.0006 Å
c	38.185 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4260.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0542
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
293010 (current)	2024-07-05	cif/ Updating files of 7715994, 7715995, 7715996, 7715997, 7715998, 7715999, 7716000 Original log message: Adding full bibliography for 7715994--7716000.cif.	7715996.cif
291783	2024-05-09	cif/ Adding structures of 7715994, 7715995, 7715996, 7715997, 7715998, 7715999, 7716000 via cif-deposit CGI script.	7715996.cif