Crystallography Open Database

Information card for entry 1556501

Preview

Coordinates	1556501.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Dipp-Me-KetoImine
Chemical name	2-(2,6-diisopropylphenyl)-3-methylpent-2-en-4-one
Formula	C18 H27 N O
Calculated formula	C18 H27 N O
SMILES	O=C(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	6.7423 ± 0.0004 Å
b	13.9706 ± 0.0008 Å
c	18.0631 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1701.44 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0454
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1556501.cif