Crystallography Open Database

Information card for entry 1567543

Preview

Coordinates	1567543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H37 Nd
Calculated formula	C25 H37 Nd
SMILES	[Nd]123456789%10%11([cH]%12[c]3([c]%11([cH]2[c]1%12C(C)(C)C)C(C)(C)C)C(C)(C)C)[CH]1=[CH]6[CH]5=[CH]9[CH]7=[CH]4[CH]8=[CH]%101
Title of publication	Cyclooctatetraenide-based single-ion magnets featuring bulky cyclopentadienyl ligand
Authors of publication	Korzyński, Maciej Damian; Bernhardt, Moritz; Romankov, Vladyslav; Dreiser, Jan; Matmon, Guy; Pointillart, Fabrice; Le Guennic, Boris; Cador, Olivier; Copéret, Christophe
Journal of publication	Chemical Science
Year of publication	2022
a	10.1901 ± 0.0005 Å
b	21.8865 ± 0.0012 Å
c	10.2204 ± 0.0005 Å
α	90°
β	98.782 ± 0.005°
γ	90°
Cell volume	2252.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277469 (current)	2022-08-31	cif/ Adding structures of 1567542, 1567543, 1567544, 1567545, 1567546, 1567547 via cif-deposit CGI script.	1567543.cif