Crystallography Open Database

Information card for entry 1567544

Preview

Coordinates	1567544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H37 Er
Calculated formula	C25 H37 Er
SMILES	[Er]123456789%10%11([c]%12([c]%11([cH]1[c]3([cH]2%12)C(C)(C)C)C(C)(C)C)C(C)(C)C)[CH]1=[CH]9[CH]8=[CH]7[CH]5=[CH]%10[CH]4=[CH]61
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	10.1016 ± 0.0009 Å
b	21.6348 ± 0.0019 Å
c	10.1842 ± 0.0009 Å
α	90°
β	99.328 ± 0.004°
γ	90°
Cell volume	2196.3 ± 0.3 Å³
Cell temperature	101.96 K
Ambient diffraction temperature	101.96 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	0.0223
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0429
Weighted residual factors for all reflections included in the refinement	0.0439
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1567544.cif