Crystallography Open Database

Information card for entry 1567547

Preview

Coordinates	1567547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H45 Nd O
Calculated formula	C29 H45 Nd O
SMILES	[Nd]123456789%10%11([O]%12CCCC%12)([c]%12([cH]%10[c]%11([c]1([cH]4%12)C(C)(C)C)C(C)(C)C)C(C)(C)C)[CH]1=[CH]8[CH]9=[CH]3[CH]5=[CH]7[CH]6=[CH]21
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	18.304 ± 0.0004 Å
b	15.4886 ± 0.0003 Å
c	18.7216 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5307.64 ± 0.19 Å³
Cell temperature	99.99 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0399
Weighted residual factors for all reflections included in the refinement	0.0501
Goodness-of-fit parameter for all reflections included in the refinement	1.1344
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.	1567547.cif