Crystallography Open Database

Information card for entry 1556500

Preview

Coordinates	1556500.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(2,4,6-trimethylphenyl)pent-2-en-4-one
Formula	C14 H19 N O
Calculated formula	C14 H19 N O
SMILES	O=C(C)/C=C(\Nc1c(C)cc(cc1C)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	10.0068 ± 0.0006 Å
b	9.8961 ± 0.0006 Å
c	12.7933 ± 0.0008 Å
α	90°
β	99.138 ± 0.001°
γ	90°
Cell volume	1250.82 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0554
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1556500.cif