Crystallography Open Database

Information card for entry 1556499

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Coordinates	1556499.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Dipp KetoImine
Chemical name	2-(2,6-diisopropylphenyl)pent-2-en-4-one
Formula	C17 H25 N O
Calculated formula	C17 H25 N O
SMILES	O=C(C)/C=C(\Nc1c(cccc1C(C)C)C(C)C)C
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	12.3641 ± 0.0012 Å
b	16.3858 ± 0.0016 Å
c	15.4945 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3139.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
244994 (current)	2019-12-11	cif/ Adding structures of 1556499, 1556500, 1556501, 1556502, 1556503, 1556504, 1556505, 1556506, 1556507, 1556508 via cif-deposit CGI script.	1556499.cif