Crystallography Open Database

Information card for entry 4118355

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Structure parameters

Formula	C20 H18 N2 O2
Calculated formula	C20 H18 N2 O2
SMILES	O1C2C(=Nc3c1cc(N(CC)CC)cc3)c1c(C(=O)C=2)cccc1
Title of publication	Relationship between Tribology and Optics in Thin Films of Mechanically Oriented Nanocrystals
Authors of publication	Liana Wong; Chunhua Hu; Ruthanne Paradise; Zina Zhu; Alexander Shtukenberg; Bart Kahr
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	12245 - 12251
a	22.808 ± 0.007 Å
b	27.255 ± 0.008 Å
c	4.9139 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3054.6 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0924
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118355.cif
178954	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83.	4118355.cif
75880	2013-03-13	cif/ Adding structures of 4118355 via cif-deposit CGI script.	4118355.cif