Crystallography Open Database

Information card for entry 1556506

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Structure parameters

Chemical name	tetrakis(lithio 2-(2,4,6-trimethylphenylamino)pent-2-en-4-one)
Formula	C63 H80 Li4 N4 O4
Calculated formula	C63 H80 Li4 N4 O4
SMILES	CC1=[N](c2c(cc(cc2C)C)C)[Li]23[O]4(C(=C1)C)[Li]15[O]67C(=CC(=[N](c8c(cc(cc8C)C)C)[Li]6([O]62C(=CC(=[N](c2c(cc(cc2C)C)C)[Li]476)C)C)[O]31C(=CC(=[N]5c1c(C)cc(C)cc1C)C)C)C)C.Cc1ccccc1
Title of publication	Backbone-Substituted beta-Ketoimines and Ketoiminate Clusters: Transoid Li2O2 Squares and D2-Symmetric Li4O4 Cubanes. Synthesis, Crystallography and DFT Calculations
Authors of publication	Gietz, T.; Boere, R.T.
Journal of publication	Inorganics
Year of publication	2017
Journal volume	5
Pages of publication	30
a	13.753 ± 0.0009 Å
b	18.3062 ± 0.0013 Å
c	24.0904 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	6065.1 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556506.cif
244994	2019-12-11	cif/ Adding structures of 1556499, 1556500, 1556501, 1556502, 1556503, 1556504, 1556505, 1556506, 1556507, 1556508 via cif-deposit CGI script.	1556506.cif